(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one

C18H28O2 — CID 90396148

IUPAC(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one
SMILESC[C@]12C[C@H]3CCC4C[C@@H](O)CC[C@H]4[C@@H]3C[C@@H]1CCC2=O
InChIInChI=1S/C18H28O2/c1-18-10-12-3-2-11-8-14(19)5-6-15(11)16(12)9-13(18)4-7-17(18)20/h11-16,19H,2-10H2,1H3/t11?,12-,13+,14+,15-,16-,18+/m1/s1
InChIKeyDHIJPPMAXSVRJT-XANZSBCLSA-N
MW276.42 g/mol
LogP3.57
Rot. Bonds

About (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one

(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one (PubChem CID 90396148) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one.

Molecular Properties

Compound Name(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one
PubChem CID90396148
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one
SMILESC[C@]12C[C@H]3CCC4C[C@@H](O)CC[C@H]4[C@@H]3C[C@@H]1CCC2=O
InChIInChI=1S/C18H28O2/c1-18-10-12-3-2-11-8-14(19)5-6-15(11)16(12)9-13(18)4-7-17(18)20/h11-16,19H,2-10H2,1H3/t11?,12-,13+,14+,15-,16-,18+/m1/s1
InChIKeyDHIJPPMAXSVRJT-XANZSBCLSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one with MolForge

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Related Compounds

(3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
CID 90396144
(3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
CID 123460145
[(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate
CID 122676844
(3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane
CID 160960267
sodium;(3S,5R,8R,9R,10S,13S,14S)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydride;(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 161209856
(3R,5R,8R,9R,10S,13S,14S)-1,1-dideuterio-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 91193835
(4aS,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-1,2,3,4,4a,5,6,6a,7,9,10,10a,11,11a-tetradecahydrocyclopenta[b]phenanthren-8-one
CID 122676879
6-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 564709
(6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 139297596
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione
CID 90388246
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163564257

Frequently Asked Questions

What is the IUPAC name of (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one?
The IUPAC name of (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one (CID 90396148) is (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one.
What is the SMILES notation for (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one?
The canonical SMILES for (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one is C[C@]12C[C@H]3CCC4C[C@@H](O)CC[C@H]4[C@@H]3C[C@@H]1CCC2=O.
What is the InChIKey of (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one?
The InChIKey is DHIJPPMAXSVRJT-XANZSBCLSA-N. The full InChI is InChI=1S/C18H28O2/c1-18-10-12-3-2-11-8-14(19)5-6-15(11)16(12)9-13(18)4-7-17(18)20/h11-16,19H,2-10H2,1H3/t11?,12-,13+,14+,15-,16-,18+/m1/s1.
What are the key properties of (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one?
(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one has a molecular weight of 276.42 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one is sourced from PubChem (CID 90396148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).