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

C34H47F3N2O3 — CID 56671978

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C34H47F3N2O3/c1-21-19-39(30(41)23-5-7-24(8-6-23)34(35,36)37)22(2)18-38(21)20-33(42)16-15-31(3)25(17-33)9-10-26-27-11-12-29(40)32(27,4)14-13-28(26)31/h5-8,21-22,25-28,42H,9-20H2,1-4H3/t21-,22+,25+,26+,27+,28+,31+,32+,33-/m1/s1
InChIKeyBRIOAEVHOZQBJW-YQLOHFSOSA-N
MW588.76 g/mol
LogP6.58
Rot. Bonds3

About (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-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-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 56671978) has the molecular formula C34H47F3N2O3 and a molecular weight of 588.76 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-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-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID56671978
Molecular FormulaC34H47F3N2O3
Molecular Weight588.76 g/mol
Exact Mass588.35
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C34H47F3N2O3/c1-21-19-39(30(41)23-5-7-24(8-6-23)34(35,36)37)22(2)18-38(21)20-33(42)16-15-31(3)25(17-33)9-10-26-27-11-12-29(40)32(27,4)14-13-28(26)31/h5-8,21-22,25-28,42H,9-20H2,1-4H3/t21-,22+,25+,26+,27+,28+,31+,32+,33-/m1/s1
InChIKeyBRIOAEVHOZQBJW-YQLOHFSOSA-N
XLogP6.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-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-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-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-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 56671978) is (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-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-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-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-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is BRIOAEVHOZQBJW-YQLOHFSOSA-N. The full InChI is InChI=1S/C34H47F3N2O3/c1-21-19-39(30(41)23-5-7-24(8-6-23)34(35,36)37)22(2)18-38(21)20-33(42)16-15-31(3)25(17-33)9-10-26-27-11-12-29(40)32(27,4)14-13-28(26)31/h5-8,21-22,25-28,42H,9-20H2,1-4H3/t21-,22+,25+,26+,27+,28+,31+,32+,33-/m1/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-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-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 588.76 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 56671978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).