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

C25H34O2 — CID 11372023

IUPAC(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@](O)(c3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H34O2/c1-23-14-15-25(27,17-6-4-3-5-7-17)16-18(23)8-9-19-20-10-11-22(26)24(20,2)13-12-21(19)23/h3-7,18-21,27H,8-16H2,1-2H3/t18?,19-,20-,21-,23-,24-,25+/m0/s1
InChIKeyFBCINCBIRWVDGR-VOTDOTPFSA-N
MW366.55 g/mol
LogP5.49
Rot. Bonds1

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

(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11372023) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID11372023
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@](O)(c3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H34O2/c1-23-14-15-25(27,17-6-4-3-5-7-17)16-18(23)8-9-19-20-10-11-22(26)24(20,2)13-12-21(19)23/h3-7,18-21,27H,8-16H2,1-2H3/t18?,19-,20-,21-,23-,24-,25+/m0/s1
InChIKeyFBCINCBIRWVDGR-VOTDOTPFSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-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,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11372023) is (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-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,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-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)(c3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is FBCINCBIRWVDGR-VOTDOTPFSA-N. The full InChI is InChI=1S/C25H34O2/c1-23-14-15-25(27,17-6-4-3-5-7-17)16-18(23)8-9-19-20-10-11-22(26)24(20,2)13-12-21(19)23/h3-7,18-21,27H,8-16H2,1-2H3/t18?,19-,20-,21-,23-,24-,25+/m0/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 366.55 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11372023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).