[(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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate

C43H58N2O4 — CID 101387224

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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate

[(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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate (PubChem CID 101387224) has the molecular formula C43H58N2O4 and a molecular weight of 666.95 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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate.

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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate
• PubChem CID: 101387224
• Molecular Formula: C43H58N2O4
• Molecular Weight: 666.95 g/mol
• Exact Mass: 666.44
• 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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate
• SMILES: CCC(=O)c1ccc(/N=N/c2ccc(OC(=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/C43H58N2O4/c1-7-40(46)30-11-14-32(15-12-30)44-45-33-16-18-34(19-17-33)48-41(47)49-35-23-25-42(5)31(27-35)13-20-36-38-22-21-37(29(4)10-8-9-28(2)3)43(38,6)26-24-39(36)42/h11-19,28-29,35-39H,7-10,20-27H2,1-6H3/b45-44+/t29-,35+,36+,37-,38+,39+,42+,43-/m1/s1
• InChIKey: HHWCTQNNPJBYTQ-YOFNEPQRSA-N
• XLogP: 12.62
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.95
LogP ≤ 5	12.62
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', '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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate?

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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate (CID 101387224) 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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate.

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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate?

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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate is CCC(=O)c1ccc(/N=N/c2ccc(OC(=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 [(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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate?

The InChIKey is HHWCTQNNPJBYTQ-YOFNEPQRSA-N. The full InChI is InChI=1S/C43H58N2O4/c1-7-40(46)30-11-14-32(15-12-30)44-45-33-16-18-34(19-17-33)48-41(47)49-35-23-25-42(5)31(27-35)13-20-36-38-22-21-37(29(4)10-8-9-28(2)3)43(38,6)26-24-39(36)42/h11-19,28-29,35-39H,7-10,20-27H2,1-6H3/b45-44+/t29-,35+,36+,37-,38+,39+,42+,43-/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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate?

[(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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate has a molecular weight of 666.95 g/mol, XLogP of 12.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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] [4-[(4-propanoylphenyl)diazenyl]phenyl] carbonate is sourced from PubChem (CID 101387224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).