4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid

C37H57NO6 — CID 71512506

About 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid

4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 71512506) has the molecular formula C37H57NO6 and a molecular weight of 611.86 g/mol. Its IUPAC name is 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 71512506
• Molecular Formula: C37H57NO6
• Molecular Weight: 611.86 g/mol
• Exact Mass: 611.42
• IUPAC Name: 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)C1CCC2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@](C)(CC#N)C(C(C)(C)COC(=O)CC(C)(C)C(=O)O)CC[C@]43C)C12
• InChI: InChI=1S/C37H57NO6/c1-23(2)24-13-16-37(31(42)43-10)18-17-35(8)25(29(24)37)11-12-27-34(7,19-20-38)26(14-15-36(27,35)9)33(5,6)22-44-28(39)21-32(3,4)30(40)41/h24-27,29H,1,11-19,21-22H2,2-10H3,(H,40,41)/t24?,25?,26?,27?,29?,34-,35+,36+,37?/m0/s1
• InChIKey: FLWCCMGWYQQSSE-NYBHCURKSA-N
• XLogP: 7.98
• TPSA: 113.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.86
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid (CID 71512506) is 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)C1CCC2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@](C)(CC#N)C(C(C)(C)COC(=O)CC(C)(C)C(=O)O)CC[C@]43C)C12.

What is the InChIKey of 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is FLWCCMGWYQQSSE-NYBHCURKSA-N. The full InChI is InChI=1S/C37H57NO6/c1-23(2)24-13-16-37(31(42)43-10)18-17-35(8)25(29(24)37)11-12-27-34(7,19-20-38)26(14-15-36(27,35)9)33(5,6)22-44-28(39)21-32(3,4)30(40)41/h24-27,29H,1,11-19,21-22H2,2-10H3,(H,40,41)/t24?,25?,26?,27?,29?,34-,35+,36+,37?/m0/s1.

What are the key properties of 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 611.86 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4R,9R,10R,15R)-4-(cyanomethyl)-13-methoxycarbonyl-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropoxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 71512506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).