(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-benzoyl-2,5-dimethylpiperazin-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

C33H48N2O3 — CID 56682019

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-benzoyl-2,5-dimethylpiperazin-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)c2ccccc2)[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/C33H48N2O3/c1-22-20-35(30(37)24-8-6-5-7-9-24)23(2)19-34(22)21-33(38)17-16-31(3)25(18-33)10-11-26-27-12-13-29(36)32(27,4)15-14-28(26)31/h5-9,22-23,25-28,38H,10-21H2,1-4H3/t22-,23+,25+,26+,27+,28+,31+,32+,33-/m1/s1
InChIKeyUQIQJLFPVUVNNJ-CHWPHWHQSA-N
MW520.76 g/mol
LogP5.56
Rot. Bonds3

About (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-benzoyl-2,5-dimethylpiperazin-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)-4-benzoyl-2,5-dimethylpiperazin-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 56682019) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-benzoyl-2,5-dimethylpiperazin-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)-4-benzoyl-2,5-dimethylpiperazin-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 CID56682019
Molecular FormulaC33H48N2O3
Molecular Weight520.76 g/mol
Exact Mass520.37
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-benzoyl-2,5-dimethylpiperazin-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)c2ccccc2)[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/C33H48N2O3/c1-22-20-35(30(37)24-8-6-5-7-9-24)23(2)19-34(22)21-33(38)17-16-31(3)25(18-33)10-11-26-27-12-13-29(36)32(27,4)15-14-28(26)31/h5-9,22-23,25-28,38H,10-21H2,1-4H3/t22-,23+,25+,26+,27+,28+,31+,32+,33-/m1/s1
InChIKeyUQIQJLFPVUVNNJ-CHWPHWHQSA-N
XLogP5.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-benzoyl-2,5-dimethylpiperazin-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)-4-benzoyl-2,5-dimethylpiperazin-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)-4-benzoyl-2,5-dimethylpiperazin-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 56682019) is (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-benzoyl-2,5-dimethylpiperazin-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)-4-benzoyl-2,5-dimethylpiperazin-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)-4-benzoyl-2,5-dimethylpiperazin-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)c2ccccc2)[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)-4-benzoyl-2,5-dimethylpiperazin-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 UQIQJLFPVUVNNJ-CHWPHWHQSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-22-20-35(30(37)24-8-6-5-7-9-24)23(2)19-34(22)21-33(38)17-16-31(3)25(18-33)10-11-26-27-12-13-29(36)32(27,4)15-14-28(26)31/h5-9,22-23,25-28,38H,10-21H2,1-4H3/t22-,23+,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)-4-benzoyl-2,5-dimethylpiperazin-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)-4-benzoyl-2,5-dimethylpiperazin-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 520.76 g/mol, XLogP of 5.56, 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)-4-benzoyl-2,5-dimethylpiperazin-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 56682019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).