(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C21H32O — CID 89434156

IUPAC(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O/c1-14-5-8-17-16-7-6-15-13-19(2,22)11-12-21(15,4)18(16)9-10-20(14,17)3/h6,16-18,22H,1,5,7-13H2,2-4H3/t16-,17-,18-,19-,20+,21-/m0/s1
InChIKeyDKTSVXNKFPHPJX-ZWJSTQBLSA-N
MW300.49 g/mol
LogP5.26
Rot. Bonds

About (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 89434156) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID89434156
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O/c1-14-5-8-17-16-7-6-15-13-19(2,22)11-12-21(15,4)18(16)9-10-20(14,17)3/h6,16-18,22H,1,5,7-13H2,2-4H3/t16-,17-,18-,19-,20+,21-/m0/s1
InChIKeyDKTSVXNKFPHPJX-ZWJSTQBLSA-N
XLogP5.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
CID 144728637
(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 144551942
(8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-trimethylsilyloxy-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 67788143
(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
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
(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
(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,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604567
(3S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 142332400
(3S,8R,9S,10R,13S,14S)-3,10,13-trimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
CID 138510861
methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate
CID 123428611
3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11689396

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 89434156) is (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is DKTSVXNKFPHPJX-ZWJSTQBLSA-N. The full InChI is InChI=1S/C21H32O/c1-14-5-8-17-16-7-6-15-13-19(2,22)11-12-21(15,4)18(16)9-10-20(14,17)3/h6,16-18,22H,1,5,7-13H2,2-4H3/t16-,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 300.49 g/mol, XLogP of 5.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 89434156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).