ChemFOnt: Showing chemical card for {3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid (CFc000165805)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:31 UTC

Chemfont ID

CFc000165805

Molecule Identification

Common Name

Definition

{3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-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 very few articles have been published on {3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3,5,5-trimethyl-4-[(e)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonate	Generator
{3,5,5-trimethyl-4-[(e)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulphonate	Generator
{3,5,5-trimethyl-4-[(e)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₄₀H₅₄O₅S

Average Molecular Weight

646.93

Monoisotopic Molecular Weight

646.369196013

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1OC1(C)C(\[H])=C(/[H])C1=C(C)CC(CC1(C)C)OS(O)(=O)=O)\C(\[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1C(C)=CC=CC1(C)C

InChI Identifier

InChI=1S/C40H54O5S/c1-29(17-13-18-31(3)20-22-35-32(4)19-14-25-38(35,6)7)15-11-12-16-30(2)21-23-37-40(10,44-37)26-24-36-33(5)27-34(28-39(36,8)9)45-46(41,42)43/h11-26,34-35,37H,27-28H2,1-10H3,(H,41,42,43)/b12-11-,17-13+,22-20+,23-21+,26-24+,29-15-,30-16+,31-18+

InChI Key

MPAKOONIXKUJPF-UBTHAEBWSA-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
Ionone derivative
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Oxacycle
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00026 g/L	ALOGPS
logP	5.19	ALOGPS
logP	8.89	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	203.11 m³·mol⁻¹	ChemAxon
Polarizability	77.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0185535

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 {3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid (CFc000165805)

MOL for CFc000165805 ({3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

3D MOL for CFc000165805 ({3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

3D SDF for CFc000165805 ({3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

3D-SDF for CFc000165805 ({3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

PDB for CFc000165805 ({3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

3D PDB for CFc000165805 ({3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

SMILES for CFc000165805 ({3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

INCHI for CFc000165805 ({3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

Structure for CFc000165805 ({3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

3D Structure for CFc000165805 ({3,5,5-trimethyl-4-[(E)-2-{2-methyl-3-[(1E,3E,5Z,7Z,9E,11E,13E)-3,8,12-trimethyl-14-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)tetradeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}ethenyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)