1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol

C21H32O2 — CID 154396941

IUPAC1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol
SMILESC=C(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12CO
InChIInChI=1S/C21H32O2/c1-14(23)17-8-9-19-16-7-6-15-5-3-4-11-20(15,2)18(16)10-12-21(17,19)13-22/h6,16-19,22-23H,1,3-5,7-13H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyKLAYSWSTJFOYSQ-OFELHODLSA-N
MW316.49 g/mol
LogP5.00
Rot. Bonds2

About 1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol

1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol (PubChem CID 154396941) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol.

Molecular Properties

Compound Name1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol
PubChem CID154396941
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol
SMILESC=C(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12CO
InChIInChI=1S/C21H32O2/c1-14(23)17-8-9-19-16-7-6-15-5-3-4-11-20(15,2)18(16)10-12-21(17,19)13-22/h6,16-19,22-23H,1,3-5,7-13H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyKLAYSWSTJFOYSQ-OFELHODLSA-N
XLogP5.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enal
CID 140970932
methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
CID 172568185
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 69355057
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2,2-trihydroxyethanone
CID 90824763
(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90710252
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-1-ol
CID 67584845
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol?
The IUPAC name of 1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol (CID 154396941) is 1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol.
What is the SMILES notation for 1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol?
The canonical SMILES for 1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol is C=C(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12CO.
What is the InChIKey of 1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol?
The InChIKey is KLAYSWSTJFOYSQ-OFELHODLSA-N. The full InChI is InChI=1S/C21H32O2/c1-14(23)17-8-9-19-16-7-6-15-5-3-4-11-20(15,2)18(16)10-12-21(17,19)13-22/h6,16-19,22-23H,1,3-5,7-13H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1.
What are the key properties of 1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol?
1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol has a molecular weight of 316.49 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol is sourced from PubChem (CID 154396941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).