(3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C27H44O — CID 144728831

IUPAC(3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=CC(C)CCCC1CCC2C3CC=C4C[C@@](C)(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H44O/c1-6-19(2)8-7-9-20-11-13-23-22-12-10-21-18-25(3,28)16-17-27(21,5)24(22)14-15-26(20,23)4/h6,10,19-20,22-24,28H,1,7-9,11-18H2,2-5H3/t19?,20?,22?,23?,24?,25-,26?,27?/m0/s1
InChIKeyQNWFFPWILZUKPO-WUYYPQJBSA-N
MW384.65 g/mol
LogP7.31
Rot. Bonds5

About (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 144728831) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID144728831
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name(3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=CC(C)CCCC1CCC2C3CC=C4C[C@@](C)(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H44O/c1-6-19(2)8-7-9-20-11-13-23-22-12-10-21-18-25(3,28)16-17-27(21,5)24(22)14-15-26(20,23)4/h6,10,19-20,22-24,28H,1,7-9,11-18H2,2-5H3/t19?,20?,22?,23?,24?,25-,26?,27?/m0/s1
InChIKeyQNWFFPWILZUKPO-WUYYPQJBSA-N
XLogP7.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(17S)-10,13-dimethyl-17-(4-methylhex-5-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145061972
ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 144728844
17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 78092197
10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 156897262
(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166880135
(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604509
methyl 5-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145230510
(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 45044261
(3S,14S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728627
(3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138510864
(3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134395055
(3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71510504

Frequently Asked Questions

What is the IUPAC name of (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 144728831) is (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C=CC(C)CCCC1CCC2C3CC=C4C[C@@](C)(O)CCC4(C)C3CCC12C.
What is the InChIKey of (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is QNWFFPWILZUKPO-WUYYPQJBSA-N. The full InChI is InChI=1S/C27H44O/c1-6-19(2)8-7-9-20-11-13-23-22-12-10-21-18-25(3,28)16-17-27(21,5)24(22)14-15-26(20,23)4/h6,10,19-20,22-24,28H,1,7-9,11-18H2,2-5H3/t19?,20?,22?,23?,24?,25-,26?,27?/m0/s1.
What are the key properties of (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 384.65 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 144728831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).