(8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C29H46O2 — CID 162909708

IUPAC(8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H](CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
InChIInChI=1S/C29H46O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8-9,18-20,23-26,31H,7,10-17H2,1-6H3/t20-,23+,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyFJSHXHADCXOEON-XBZSDJTPSA-N
MW426.69 g/mol
LogP7.12
Rot. Bonds6

About (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162909708) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID162909708
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H](CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
InChIInChI=1S/C29H46O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8-9,18-20,23-26,31H,7,10-17H2,1-6H3/t20-,23+,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyFJSHXHADCXOEON-XBZSDJTPSA-N
XLogP7.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 162909708) is (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC[C@H](CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FJSHXHADCXOEON-XBZSDJTPSA-N. The full InChI is InChI=1S/C29H46O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8-9,18-20,23-26,31H,7,10-17H2,1-6H3/t20-,23+,24+,25+,26+,27+,28+,29+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 426.69 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162909708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).