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

C27H36O2 — CID 10069113

IUPAC(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](CCc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C27H36O2/c1-26-14-12-21(28)17-20(26)16-19(9-8-18-6-4-3-5-7-18)25-22-10-11-24(29)27(22,2)15-13-23(25)26/h3-7,17,19,22-25,29H,8-16H2,1-2H3/t19-,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyPFTHDRWWQWGYOW-RQYVQDPVSA-N
MW392.58 g/mol
LogP5.74
Rot. Bonds3

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

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10069113) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID10069113
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](CCc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C27H36O2/c1-26-14-12-21(28)17-20(26)16-19(9-8-18-6-4-3-5-7-18)25-22-10-11-24(29)27(22,2)15-13-23(25)26/h3-7,17,19,22-25,29H,8-16H2,1-2H3/t19-,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyPFTHDRWWQWGYOW-RQYVQDPVSA-N
XLogP5.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-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 (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 10069113) is (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H]([C@H](CCc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PFTHDRWWQWGYOW-RQYVQDPVSA-N. The full InChI is InChI=1S/C27H36O2/c1-26-14-12-21(28)17-20(26)16-19(9-8-18-6-4-3-5-7-18)25-22-10-11-24(29)27(22,2)15-13-23(25)26/h3-7,17,19,22-25,29H,8-16H2,1-2H3/t19-,22+,23+,24+,25+,26+,27+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 392.58 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10069113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).