ChemFOnt: Showing chemical card for {2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid (CFc000156200)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:04 UTC

Chemfont ID

CFc000156200

Molecule Identification

Common Name

{2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid

Definition

{2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on {2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0,.0,.0,.0,]tetracos-17-en-11-yl}oxidanesulfonate	Generator
{2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0,.0,.0,.0,]tetracos-17-en-11-yl}oxidanesulphonate	Generator
{2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0,.0,.0,.0,]tetracos-17-en-11-yl}oxidanesulphonic acid	Generator
{2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonate	Generator
{2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulphonate	Generator
{2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₀H₄₄O₇S

Average Molecular Weight

548.74

Monoisotopic Molecular Weight

548.280774931

IUPAC Name

{2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl}oxidanesulfonic acid

Traditional Name

{2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OS(O)(=O)=O)C(C)(C)C5CCC34C)C1C2

InChI Identifier

InChI=1S/C30H44O7S/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)37-38(33,34)35)19(31)14-17-18-15-26(3)16-22(36-24(26)32)27(18,4)12-13-29(17,30)6/h14,18,20-23H,8-13,15-16H2,1-7H3,(H,33,34,35)

InChI Key

IASMFFIDCFCSGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Sulfated steroid skeleton
Caprolactone
Cyclohexenone
Oxepane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Gamma butyrolactone
Tetrahydrofuran
Organic sulfuric acid or derivatives
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.00044 g/L	ALOGPS
logP	2.19	ALOGPS
logP	5.52	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.28 m³·mol⁻¹	ChemAxon
Polarizability	60.22 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0175792

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 {2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid (CFc000156200)

MOL for CFc000156200 ({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid)

3D MOL for CFc000156200 ({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid)

3D SDF for CFc000156200 ({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid)

3D-SDF for CFc000156200 ({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid)

PDB for CFc000156200 ({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid)

3D PDB for CFc000156200 ({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid)

SMILES for CFc000156200 ({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid)

INCHI for CFc000156200 ({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid)

Structure for CFc000156200 ({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid)

3D Structure for CFc000156200 ({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxidanesulfonic acid)