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

C32H43F3N2O3 — CID 90073568

IUPAC(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(O)(CN3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C32H43F3N2O3/c1-29-13-14-31(40,19-21(29)7-8-22-24-9-10-27(38)30(24,2)12-11-25(22)29)20-36-15-17-37(18-16-36)28(39)23-5-3-4-6-26(23)32(33,34)35/h3-6,21-22,24-25,40H,7-20H2,1-2H3/t21?,22-,24-,25+,29-,30-,31?/m0/s1
InChIKeyHRDSRVILRMIPPT-LYVHBDLTSA-N
MW560.70 g/mol
LogP5.81
Rot. Bonds3

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

(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 90073568) has the molecular formula C32H43F3N2O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID90073568
Molecular FormulaC32H43F3N2O3
Molecular Weight560.70 g/mol
Exact Mass560.32
IUPAC Name(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(O)(CN3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C32H43F3N2O3/c1-29-13-14-31(40,19-21(29)7-8-22-24-9-10-27(38)30(24,2)12-11-25(22)29)20-36-15-17-37(18-16-36)28(39)23-5-3-4-6-26(23)32(33,34)35/h3-6,21-22,24-25,40H,7-20H2,1-2H3/t21?,22-,24-,25+,29-,30-,31?/m0/s1
InChIKeyHRDSRVILRMIPPT-LYVHBDLTSA-N
XLogP5.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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 (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 90073568) is (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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 (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC(O)(CN3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is HRDSRVILRMIPPT-LYVHBDLTSA-N. The full InChI is InChI=1S/C32H43F3N2O3/c1-29-13-14-31(40,19-21(29)7-8-22-24-9-10-27(38)30(24,2)12-11-25(22)29)20-36-15-17-37(18-16-36)28(39)23-5-3-4-6-26(23)32(33,34)35/h3-6,21-22,24-25,40H,7-20H2,1-2H3/t21?,22-,24-,25+,29-,30-,31?/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 560.70 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90073568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).