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]-4-oxobutanoic acid

C35H53NO6 — CID 71512505

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]-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]-4-oxobutanoic acid (PubChem CID 71512505) has the molecular formula C35H53NO6 and a molecular weight of 583.81 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]-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]-4-oxobutanoic acid
• PubChem CID: 71512505
• Molecular Formula: C35H53NO6
• Molecular Weight: 583.81 g/mol
• Exact Mass: 583.39
• 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]-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)CCC(=O)O)CC[C@]43C)C12
• InChI: InChI=1S/C35H53NO6/c1-22(2)23-13-16-35(30(40)41-8)18-17-33(6)24(29(23)35)9-10-26-32(5,19-20-36)25(14-15-34(26,33)7)31(3,4)21-42-28(39)12-11-27(37)38/h23-26,29H,1,9-19,21H2,2-8H3,(H,37,38)/t23?,24?,25?,26?,29?,32-,33+,34+,35?/m0/s1
• InChIKey: SJSIUUPTHJMXJD-OYHDXVLESA-N
• XLogP: 7.34
• TPSA: 113.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.81
LogP ≤ 5	7.34
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]-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]-4-oxobutanoic acid (CID 71512505) 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]-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]-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]-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)CCC(=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]-4-oxobutanoic acid?

The InChIKey is SJSIUUPTHJMXJD-OYHDXVLESA-N. The full InChI is InChI=1S/C35H53NO6/c1-22(2)23-13-16-35(30(40)41-8)18-17-33(6)24(29(23)35)9-10-26-32(5,19-20-36)25(14-15-34(26,33)7)31(3,4)21-42-28(39)12-11-27(37)38/h23-26,29H,1,9-19,21H2,2-8H3,(H,37,38)/t23?,24?,25?,26?,29?,32-,33+,34+,35?/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]-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]-4-oxobutanoic acid has a molecular weight of 583.81 g/mol, XLogP of 7.34, 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]-4-oxobutanoic acid is sourced from PubChem (CID 71512505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).