(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C20H30O3 — CID 70583871

IUPAC(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)[C@@]2(CO)CCC(=O)C=C12
InChIInChI=1S/C20H30O3/c1-12-9-14-15-3-4-18(23)19(15,2)7-6-16(14)20(11-21)8-5-13(22)10-17(12)20/h10,12,14-16,18,21,23H,3-9,11H2,1-2H3/t12-,14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyBGQNQZBCFZYUQP-BVBKGSMZSA-N
MW318.46 g/mol
LogP3.10
Rot. Bonds1

About (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70583871) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID70583871
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)[C@@]2(CO)CCC(=O)C=C12
InChIInChI=1S/C20H30O3/c1-12-9-14-15-3-4-18(23)19(15,2)7-6-16(14)20(11-21)8-5-13(22)10-17(12)20/h10,12,14-16,18,21,23H,3-9,11H2,1-2H3/t12-,14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyBGQNQZBCFZYUQP-BVBKGSMZSA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22797457
(6R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 76973615
(8R,9S,10R,13S,14S,17S)-6-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171351009
17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77405780
(7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-7,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70584995
(3S,6S,8R,9S,10S,13S,14S,17S)-10-(methoxymethyl)-6,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70583438
(8S,9S,10S,13S,14S)-10-(fluoromethyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162697832
(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70583598
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702

Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 70583871) is (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)[C@@]2(CO)CCC(=O)C=C12.
What is the InChIKey of (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BGQNQZBCFZYUQP-BVBKGSMZSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-9-14-15-3-4-18(23)19(15,2)7-6-16(14)20(11-21)8-5-13(22)10-17(12)20/h10,12,14-16,18,21,23H,3-9,11H2,1-2H3/t12-,14-,15-,16-,18-,19-,20-/m0/s1.
What are the key properties of (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 318.46 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70583871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).