1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate

C68H100N2O4 — CID 101168785

About 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate

1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate (PubChem CID 101168785) has the molecular formula C68H100N2O4 and a molecular weight of 1009.56 g/mol. Its IUPAC name is 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate.

Molecular Properties

• Compound Name: 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate
• PubChem CID: 101168785
• Molecular Formula: C68H100N2O4
• Molecular Weight: 1009.56 g/mol
• Exact Mass: 1008.77
• IUPAC Name: 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate
• SMILES: CCCCCCCc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCCCC#CC#CCCCCCCCC(=O)OC3CC[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/C68H100N2O4/c1-7-8-9-24-27-33-55-36-39-57(40-37-55)69-70-58-41-43-59(44-42-58)73-65(71)34-28-25-22-20-18-16-14-12-10-11-13-15-17-19-21-23-26-29-35-66(72)74-60-48-50-67(5)56(52-60)38-45-61-63-47-46-62(54(4)32-30-31-53(2)3)68(63,6)51-49-64(61)67/h36-44,53-54,60-64H,7-9,12,14,16-35,45-52H2,1-6H3/b70-69+/t54-,60?,61+,62-,63+,64+,67+,68-/m1/s1
• InChIKey: MMFODBRGNLADLB-WDPHBBSGSA-N
• XLogP: 19.72
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.56
LogP ≤ 5	19.72
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 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate?

The IUPAC name of 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate (CID 101168785) is 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate.

What is the SMILES notation for 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate?

The canonical SMILES for 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate is CCCCCCCc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCCCC#CC#CCCCCCCCC(=O)OC3CC[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 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate?

The InChIKey is MMFODBRGNLADLB-WDPHBBSGSA-N. The full InChI is InChI=1S/C68H100N2O4/c1-7-8-9-24-27-33-55-36-39-57(40-37-55)69-70-58-41-43-59(44-42-58)73-65(71)34-28-25-22-20-18-16-14-12-10-11-13-15-17-19-21-23-26-29-35-66(72)74-60-48-50-67(5)56(52-60)38-45-61-63-47-46-62(54(4)32-30-31-53(2)3)68(63,6)51-49-64(61)67/h36-44,53-54,60-64H,7-9,12,14,16-35,45-52H2,1-6H3/b70-69+/t54-,60?,61+,62-,63+,64+,67+,68-/m1/s1.

What are the key properties of 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate?

1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate has a molecular weight of 1009.56 g/mol, XLogP of 19.72, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(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] 22-O-[4-[(4-heptylphenyl)diazenyl]phenyl] docosa-9,11-diynedioate is sourced from PubChem (CID 101168785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).