(8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C29H48O2 — CID 10862890

IUPAC(8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C
InChIInChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)14-15-28(21,5)26(23)17-27(31)29(24,25)6/h16,18-20,23-27,31H,7-15,17H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28+,29-/m1/s1
InChIKeyIULLRLIZPZAIAB-OLFJSBBZSA-N
MW428.70 g/mol
LogP7.20
Rot. Bonds6

About (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10862890) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID10862890
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name(8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C
InChIInChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)14-15-28(21,5)26(23)17-27(31)29(24,25)6/h16,18-20,23-27,31H,7-15,17H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28+,29-/m1/s1
InChIKeyIULLRLIZPZAIAB-OLFJSBBZSA-N
XLogP7.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 10862890) is (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C.
What is the InChIKey of (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IULLRLIZPZAIAB-OLFJSBBZSA-N. The full InChI is InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)14-15-28(21,5)26(23)17-27(31)29(24,25)6/h16,18-20,23-27,31H,7-15,17H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28+,29-/m1/s1.
What are the key properties of (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 428.70 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10862890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).