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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate

C73H110N2O4 — CID 101144777

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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate (PubChem CID 101144777) has the molecular formula C73H110N2O4 and a molecular weight of 1079.69 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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate
• PubChem CID: 101144777
• Molecular Formula: C73H110N2O4
• Molecular Weight: 1079.69 g/mol
• Exact Mass: 1078.85
• 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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate
• SMILES: CCCCCCCCCCCCc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=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/C73H110N2O4/c1-7-8-9-10-11-12-23-26-29-32-38-60-41-44-62(45-42-60)74-75-63-46-48-64(49-47-63)78-70(76)39-33-30-27-24-21-19-17-15-13-14-16-18-20-22-25-28-31-34-40-71(77)79-65-53-55-72(5)61(57-65)43-50-66-68-52-51-67(59(4)37-35-36-58(2)3)73(68,6)56-54-69(66)72/h41-49,58-59,65-69H,7-12,17-40,50-57H2,1-6H3/b75-74+/t59-,65?,66+,67-,68+,69+,72+,73-/m1/s1
• InChIKey: UTOUOMJPTLPHGQ-IXMBKFERSA-N
• XLogP: 21.67
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.69
LogP ≤ 5	21.67
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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate (CID 101144777) 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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate is CCCCCCCCCCCCc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate?

The InChIKey is UTOUOMJPTLPHGQ-IXMBKFERSA-N. The full InChI is InChI=1S/C73H110N2O4/c1-7-8-9-10-11-12-23-26-29-32-38-60-41-44-62(45-42-60)74-75-63-46-48-64(49-47-63)78-70(76)39-33-30-27-24-21-19-17-15-13-14-16-18-20-22-25-28-31-34-40-71(77)79-65-53-55-72(5)61(57-65)43-50-66-68-52-51-67(59(4)37-35-36-58(2)3)73(68,6)56-54-69(66)72/h41-49,58-59,65-69H,7-12,17-40,50-57H2,1-6H3/b75-74+/t59-,65?,66+,67-,68+,69+,72+,73-/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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate has a molecular weight of 1079.69 g/mol, XLogP of 21.67, 36 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-dodecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate is sourced from PubChem (CID 101144777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).