[(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

C42H66N2O3 — CID 10651801

About [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

[(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 10651801) has the molecular formula C42H66N2O3 and a molecular weight of 647.00 g/mol. Its IUPAC name is [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
• PubChem CID: 10651801
• Molecular Formula: C42H66N2O3
• Molecular Weight: 647.00 g/mol
• Exact Mass: 646.51
• IUPAC Name: [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C42H66N2O3/c1-27(2)12-11-13-29(5)34-18-19-35-33-17-16-31-26-32(20-22-41(31,6)36(33)21-23-42(34,35)7)47-40(46)38(24-28(3)4)44-39(45)37(43)25-30-14-9-8-10-15-30/h8-10,14-16,27-29,32-38H,11-13,17-26,43H2,1-7H3,(H,44,45)/t29-,32+,33+,34-,35+,36+,37+,38-,41+,42-/m1/s1
• InChIKey: OWIANAXQCOKUDM-UPRUVQOZSA-N
• XLogP: 9.04
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.00
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?

The IUPAC name of [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 10651801) is [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?

The InChIKey is OWIANAXQCOKUDM-UPRUVQOZSA-N. The full InChI is InChI=1S/C42H66N2O3/c1-27(2)12-11-13-29(5)34-18-19-35-33-17-16-31-26-32(20-22-41(31,6)36(33)21-23-42(34,35)7)47-40(46)38(24-28(3)4)44-39(45)37(43)25-30-14-9-8-10-15-30/h8-10,14-16,27-29,32-38H,11-13,17-26,43H2,1-7H3,(H,44,45)/t29-,32+,33+,34-,35+,36+,37+,38-,41+,42-/m1/s1.

What are the key properties of [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?

[(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 647.00 g/mol, XLogP of 9.04, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,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] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10651801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).