ChemFOnt: Showing chemical card for [16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid (CFc000145616)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:35 UTC

Chemfont ID

CFc000145616

Molecule Identification

Common Name

[16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid

Definition

[16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid belongs to the class of organic compounds known as solanidines and derivatives. These are steroids with a structure based on the solanidane skeleton. Solanidane arises from the conversion of a cholestane side-chain into a bicyclic system. Based on a literature review a significant number of articles have been published on [16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[16-(Hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0,.0,.0,.0,]tetracos-4-en-7-yl]oxidanesulfonate	Generator
[16-(Hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0,.0,.0,.0,]tetracos-4-en-7-yl]oxidanesulphonate	Generator
[16-(Hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0,.0,.0,.0,]tetracos-4-en-7-yl]oxidanesulphonic acid	Generator
[16-(Hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonate	Generator
[16-(Hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulphonate	Generator
[16-(Hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₇H₄₃NO₅S

Average Molecular Weight

493.7

Monoisotopic Molecular Weight

493.286194663

IUPAC Name

[16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxidanesulfonic acid

Traditional Name

[16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2C(CO)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OS(O)(=O)=O)N2C1

InChI Identifier

InChI=1S/C27H43NO5S/c1-16-4-7-23-20(15-29)25-24(28(23)14-16)13-22-19-6-5-17-12-18(33-34(30,31)32)8-10-26(17,2)21(19)9-11-27(22,25)3/h5,16,18-25,29H,4,6-15H2,1-3H3,(H,30,31,32)

InChI Key

HVQFTLNHDJDTAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as solanidines and derivatives. These are steroids with a structure based on the solanidane skeleton. Solanidane arises from the conversion of a cholestane side-chain into a bicyclic system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Solanidines and derivatives

Alternative Parents

Substituents

Solanidane skeleton
21-hydroxysteroid
Sulfated steroid skeleton
Hydroxysteroid
Azasteroid
Delta-5-steroid
Indolizidine
Alkaloid or derivatives
Piperidine
Sulfuric acid monoester
Sulfate-ester
N-alkylpyrrolidine
Alkyl sulfate
Sulfuric acid ester
1,3-aminoalcohol
Organic sulfuric acid or derivatives
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Primary alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0086 g/L	ALOGPS
logP	1.03	ALOGPS
logP	2.06	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	12.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	132.68 m³·mol⁻¹	ChemAxon
Polarizability	57.28 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0165208

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid (CFc000145616)

MOL for CFc000145616 ([16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid)

3D MOL for CFc000145616 ([16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid)

3D SDF for CFc000145616 ([16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid)

3D-SDF for CFc000145616 ([16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid)

PDB for CFc000145616 ([16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid)

3D PDB for CFc000145616 ([16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid)

SMILES for CFc000145616 ([16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid)

INCHI for CFc000145616 ([16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid)

Structure for CFc000145616 ([16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid)

3D Structure for CFc000145616 ([16-(hydroxymethyl)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxidanesulfonic acid)