9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate

C52H76N2O4 — CID 101406321

About 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate

9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate (PubChem CID 101406321) has the molecular formula C52H76N2O4 and a molecular weight of 793.19 g/mol. Its IUPAC name is 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate.

Molecular Properties

• Compound Name: 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate
• PubChem CID: 101406321
• Molecular Formula: C52H76N2O4
• Molecular Weight: 793.19 g/mol
• Exact Mass: 792.58
• IUPAC Name: 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate
• SMILES: CCCCc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc2)cc1
• InChI: InChI=1S/C52H76N2O4/c1-7-8-17-39-20-23-41(24-21-39)53-54-42-25-27-43(28-26-42)57-49(55)18-12-10-9-11-13-19-50(56)58-44-32-34-51(5)40(36-44)22-29-45-47-31-30-46(38(4)16-14-15-37(2)3)52(47,6)35-33-48(45)51/h20-28,37-38,44-48H,7-19,29-36H2,1-6H3/b54-53+/t38-,44+,45+,46-,47+,48+,51+,52-/m1/s1
• InChIKey: XUSNKBRFFNNCIT-CNGYJTDFSA-N
• XLogP: 15.03
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.19
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate?

The IUPAC name of 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate (CID 101406321) is 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate.

What is the SMILES notation for 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate?

The canonical SMILES for 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate is CCCCc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc2)cc1.

What is the InChIKey of 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate?

The InChIKey is XUSNKBRFFNNCIT-CNGYJTDFSA-N. The full InChI is InChI=1S/C52H76N2O4/c1-7-8-17-39-20-23-41(24-21-39)53-54-42-25-27-43(28-26-42)57-49(55)18-12-10-9-11-13-19-50(56)58-44-32-34-51(5)40(36-44)22-29-45-47-31-30-46(38(4)16-14-15-37(2)3)52(47,6)35-33-48(45)51/h20-28,37-38,44-48H,7-19,29-36H2,1-6H3/b54-53+/t38-,44+,45+,46-,47+,48+,51+,52-/m1/s1.

What are the key properties of 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate?

9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate has a molecular weight of 793.19 g/mol, XLogP of 15.03, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-O-[4-[(4-butylphenyl)diazenyl]phenyl] 1-O-[(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] nonanedioate is sourced from PubChem (CID 101406321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).