(2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide

C43H59NO2 — CID 102197187

About (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide

(2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide (PubChem CID 102197187) has the molecular formula C43H59NO2 and a molecular weight of 621.95 g/mol. Its IUPAC name is (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
• PubChem CID: 102197187
• Molecular Formula: C43H59NO2
• Molecular Weight: 621.95 g/mol
• Exact Mass: 621.45
• IUPAC Name: (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](NC(=O)[C@H](C)c5cccc(C(=O)c6ccccc6)c5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H59NO2/c1-28(2)12-10-13-29(3)37-20-21-38-36-19-18-34-27-35(22-24-42(34,5)39(36)23-25-43(37,38)6)44-41(46)30(4)32-16-11-17-33(26-32)40(45)31-14-8-7-9-15-31/h7-9,11,14-18,26,28-30,35-39H,10,12-13,19-25,27H2,1-6H3,(H,44,46)/t29-,30-,35-,36+,37-,38+,39+,42+,43-/m1/s1
• InChIKey: VKQOMQLFWHJHQS-PBHOPRPYSA-N
• XLogP: 10.55
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.95
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?

The IUPAC name of (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide (CID 102197187) is (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide.

What is the SMILES notation for (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?

The canonical SMILES for (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](NC(=O)[C@H](C)c5cccc(C(=O)c6ccccc6)c5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?

The InChIKey is VKQOMQLFWHJHQS-PBHOPRPYSA-N. The full InChI is InChI=1S/C43H59NO2/c1-28(2)12-10-13-29(3)37-20-21-38-36-19-18-34-27-35(22-24-42(34,5)39(36)23-25-43(37,38)6)44-41(46)30(4)32-16-11-17-33(26-32)40(45)31-14-8-7-9-15-31/h7-9,11,14-18,26,28-30,35-39H,10,12-13,19-25,27H2,1-6H3,(H,44,46)/t29-,30-,35-,36+,37-,38+,39+,42+,43-/m1/s1.

What are the key properties of (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?

(2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide has a molecular weight of 621.95 g/mol, XLogP of 10.55, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-benzoylphenyl)-N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide is sourced from PubChem (CID 102197187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).