(8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

C22H30O2 — CID 73057392

IUPAC(8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](CCO)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-14(10-12-23)20-7-8-21-19-5-3-15-13-16(24)4-6-17(15)18(19)9-11-22(20,21)2/h4,6-7,13-14,18-19,21,23-24H,3,5,8-12H2,1-2H3/t14-,18+,19+,21-,22+/m0/s1
InChIKeyTTWLNSHTBPTSHV-DZIGDOIQSA-N
MW326.48 g/mol
LogP4.80
Rot. Bonds3

About (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 73057392) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
PubChem CID73057392
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](CCO)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-14(10-12-23)20-7-8-21-19-5-3-15-13-16(24)4-6-17(15)18(19)9-11-22(20,21)2/h4,6-7,13-14,18-19,21,23-24H,3,5,8-12H2,1-2H3/t14-,18+,19+,21-,22+/m0/s1
InChIKeyTTWLNSHTBPTSHV-DZIGDOIQSA-N
XLogP4.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
3-hydroxy-N,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 59961526
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684
(8S,9S,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893682
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(17Z)-17-(dimethylhydrazinylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 5385941
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 102575568

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (CID 73057392) is (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is C[C@@H](CCO)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is TTWLNSHTBPTSHV-DZIGDOIQSA-N. The full InChI is InChI=1S/C22H30O2/c1-14(10-12-23)20-7-8-21-19-5-3-15-13-16(24)4-6-17(15)18(19)9-11-22(20,21)2/h4,6-7,13-14,18-19,21,23-24H,3,5,8-12H2,1-2H3/t14-,18+,19+,21-,22+/m0/s1.
What are the key properties of (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 326.48 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 73057392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).