[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone

C31H40O3 — CID 121370912

IUPAC[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
SMILESCOc1ccc2cc(C(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@H]6C[C@](C)(O)CC[C@@H]6[C@H]5CC[C@]34C)ccc2c1
InChIInChI=1S/C31H40O3/c1-30(33)14-12-24-22(18-30)7-9-26-25(24)13-15-31(2)27(26)10-11-28(31)29(32)21-5-4-20-17-23(34-3)8-6-19(20)16-21/h4-6,8,16-17,22,24-28,33H,7,9-15,18H2,1-3H3/t22-,24-,25+,26+,27-,28+,30+,31-/m0/s1
InChIKeyJVSVRAZEEQMHRW-XSGQHQKISA-N
MW460.66 g/mol
LogP7.05
Rot. Bonds3

About [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone

[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone (PubChem CID 121370912) has the molecular formula C31H40O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
PubChem CID121370912
Molecular FormulaC31H40O3
Molecular Weight460.66 g/mol
Exact Mass460.30
IUPAC Name[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
SMILESCOc1ccc2cc(C(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@H]6C[C@](C)(O)CC[C@@H]6[C@H]5CC[C@]34C)ccc2c1
InChIInChI=1S/C31H40O3/c1-30(33)14-12-24-22(18-30)7-9-26-25(24)13-15-31(2)27(26)10-11-28(31)29(32)21-5-4-20-17-23(34-3)8-6-19(20)16-21/h4-6,8,16-17,22,24-28,33H,7,9-15,18H2,1-3H3/t22-,24-,25+,26+,27-,28+,30+,31-/m0/s1
InChIKeyJVSVRAZEEQMHRW-XSGQHQKISA-N
XLogP7.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
The IUPAC name of [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone (CID 121370912) is [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone.
What is the SMILES notation for [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
The canonical SMILES for [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone is COc1ccc2cc(C(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@H]6C[C@](C)(O)CC[C@@H]6[C@H]5CC[C@]34C)ccc2c1.
What is the InChIKey of [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
The InChIKey is JVSVRAZEEQMHRW-XSGQHQKISA-N. The full InChI is InChI=1S/C31H40O3/c1-30(33)14-12-24-22(18-30)7-9-26-25(24)13-15-31(2)27(26)10-11-28(31)29(32)21-5-4-20-17-23(34-3)8-6-19(20)16-21/h4-6,8,16-17,22,24-28,33H,7,9-15,18H2,1-3H3/t22-,24-,25+,26+,27-,28+,30+,31-/m0/s1.
What are the key properties of [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone has a molecular weight of 460.66 g/mol, XLogP of 7.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone is sourced from PubChem (CID 121370912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).