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

C27H38O2 — CID 12017217

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@](O)(CCc3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H38O2/c1-25-16-17-27(29,15-12-19-6-4-3-5-7-19)18-20(25)8-9-21-22-10-11-24(28)26(22,2)14-13-23(21)25/h3-7,20-23,29H,8-18H2,1-2H3/t20-,21-,22-,23-,25-,26-,27+/m0/s1
InChIKeyMCYXBOSZDNUXSI-KGURPWLMSA-N
MW394.60 g/mol
LogP5.96
Rot. Bonds3

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

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 12017217) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID12017217
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@](O)(CCc3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H38O2/c1-25-16-17-27(29,15-12-19-6-4-3-5-7-19)18-20(25)8-9-21-22-10-11-24(28)26(22,2)14-13-23(21)25/h3-7,20-23,29H,8-18H2,1-2H3/t20-,21-,22-,23-,25-,26-,27+/m0/s1
InChIKeyMCYXBOSZDNUXSI-KGURPWLMSA-N
XLogP5.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 12017217) is (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@](O)(CCc3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is MCYXBOSZDNUXSI-KGURPWLMSA-N. The full InChI is InChI=1S/C27H38O2/c1-25-16-17-27(29,15-12-19-6-4-3-5-7-19)18-20(25)8-9-21-22-10-11-24(28)26(22,2)14-13-23(21)25/h3-7,20-23,29H,8-18H2,1-2H3/t20-,21-,22-,23-,25-,26-,27+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 394.60 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 12017217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).