[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C41H60N2O5 — CID 46838674

About [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 46838674) has the molecular formula C41H60N2O5 and a molecular weight of 660.94 g/mol. Its IUPAC name is [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 46838674
• Molecular Formula: C41H60N2O5
• Molecular Weight: 660.94 g/mol
• Exact Mass: 660.45
• IUPAC Name: [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC[C@@H]12
• InChI: InChI=1S/C41H60N2O5/c1-28(13-16-38(46)43-24-22-42(23-25-43)21-9-12-31-10-7-6-8-11-31)34-14-15-35-39-36(18-20-41(34,35)5)40(4)19-17-33(47-29(2)44)26-32(40)27-37(39)48-30(3)45/h6-12,28,32-37,39H,13-27H2,1-5H3/b12-9+/t28-,32+,33-,34-,35+,36+,37+,39+,40+,41-/m1/s1
• InChIKey: XLNFPURKYBZTTL-UPWBXGQTSA-N
• XLogP: 7.39
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.94
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 46838674) is [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC[C@@H]12.

What is the InChIKey of [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is XLNFPURKYBZTTL-UPWBXGQTSA-N. The full InChI is InChI=1S/C41H60N2O5/c1-28(13-16-38(46)43-24-22-42(23-25-43)21-9-12-31-10-7-6-8-11-31)34-14-15-35-39-36(18-20-41(34,35)5)40(4)19-17-33(47-29(2)44)26-32(40)27-37(39)48-30(3)45/h6-12,28,32-37,39H,13-27H2,1-5H3/b12-9+/t28-,32+,33-,34-,35+,36+,37+,39+,40+,41-/m1/s1.

What are the key properties of [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 660.94 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 46838674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).