[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate

C40H63NO2 — CID 10603482

About [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate

[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate (PubChem CID 10603482) has the molecular formula C40H63NO2 and a molecular weight of 589.95 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate
• PubChem CID: 10603482
• Molecular Formula: C40H63NO2
• Molecular Weight: 589.95 g/mol
• Exact Mass: 589.49
• IUPAC Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate
• SMILES: CCCCN/C(=C\C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1)c1ccccc1
• InChI: InChI=1S/C40H63NO2/c1-7-8-25-41-37(30-15-10-9-11-16-30)27-38(42)43-32-21-23-39(5)31(26-32)17-18-33-35-20-19-34(29(4)14-12-13-28(2)3)40(35,6)24-22-36(33)39/h9-11,15-16,27-29,31-36,41H,7-8,12-14,17-26H2,1-6H3/b37-27-/t29-,31+,32+,33+,34-,35+,36+,39+,40-/m1/s1
• InChIKey: GFMQQDUKRYVOJI-DMXHPGSASA-N
• XLogP: 10.45
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.95
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate?

The IUPAC name of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate (CID 10603482) is [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate.

What is the SMILES notation for [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate?

The canonical SMILES for [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate is CCCCN/C(=C\C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1)c1ccccc1.

What is the InChIKey of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate?

The InChIKey is GFMQQDUKRYVOJI-DMXHPGSASA-N. The full InChI is InChI=1S/C40H63NO2/c1-7-8-25-41-37(30-15-10-9-11-16-30)27-38(42)43-32-21-23-39(5)31(26-32)17-18-33-35-20-19-34(29(4)14-12-13-28(2)3)40(35,6)24-22-36(33)39/h9-11,15-16,27-29,31-36,41H,7-8,12-14,17-26H2,1-6H3/b37-27-/t29-,31+,32+,33+,34-,35+,36+,39+,40-/m1/s1.

What are the key properties of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate?

[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate has a molecular weight of 589.95 g/mol, XLogP of 10.45, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate is sourced from PubChem (CID 10603482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).