(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C20H32O3 — CID 101227392

IUPAC(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1(O)CC[C@H]2[C@@H]3CC(O)C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C20H32O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h13-17,22-23H,4-11H2,1-3H3/t13-,14+,15+,16?,17?,18-,19+,20?/m1/s1
InChIKeyYAJBJELNPXSSNA-FPTBOIEBSA-N
MW320.47 g/mol
LogP3.32
Rot. Bonds

About (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 101227392) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID101227392
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1(O)CC[C@H]2[C@@H]3CC(O)C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C20H32O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h13-17,22-23H,4-11H2,1-3H3/t13-,14+,15+,16?,17?,18-,19+,20?/m1/s1
InChIKeyYAJBJELNPXSSNA-FPTBOIEBSA-N
XLogP3.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione
CID 99572874
(2Z,5S,6S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 169442277
(3S,5S,6R,8R,9R,10R,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 11877376
(1S,5S,5aS,9aR,11aS)-5-bromo-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
CID 134871891
(5R,7S,8R,9S,10S,13S,14S,17R)-17-hydroxy-7,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571178
(1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
CID 20475
(3R)-3-[(5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 166677859
(5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18597454
(4R)-4-[(5S,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283931

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 101227392) is (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC1(O)CC[C@H]2[C@@H]3CC(O)C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YAJBJELNPXSSNA-FPTBOIEBSA-N. The full InChI is InChI=1S/C20H32O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h13-17,22-23H,4-11H2,1-3H3/t13-,14+,15+,16?,17?,18-,19+,20?/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 320.47 g/mol, XLogP of 3.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 101227392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).