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

C75H114N2O4 — CID 101144779

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-tetradecylphenyl)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-tetradecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate (PubChem CID 101144779) has the molecular formula C75H114N2O4 and a molecular weight of 1107.75 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-tetradecylphenyl)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-tetradecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate
• PubChem CID: 101144779
• Molecular Formula: C75H114N2O4
• Molecular Weight: 1107.75 g/mol
• Exact Mass: 1106.88
• 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-tetradecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate
• SMILES: CCCCCCCCCCCCCCc1ccc(/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/C75H114N2O4/c1-7-8-9-10-11-12-13-22-25-28-31-34-40-62-43-46-64(47-44-62)76-77-65-48-50-66(51-49-65)80-72(78)41-35-32-29-26-23-20-18-16-14-15-17-19-21-24-27-30-33-36-42-73(79)81-67-55-57-74(5)63(59-67)45-52-68-70-54-53-69(61(4)39-37-38-60(2)3)75(70,6)58-56-71(68)74/h43-51,60-61,67-71H,7-13,18-42,52-59H2,1-6H3/b77-76+/t61-,67?,68+,69-,70+,71+,74+,75-/m1/s1
• InChIKey: CBBUAWSMMVYZLQ-UKSKQDHVSA-N
• XLogP: 22.45
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.75
LogP ≤ 5	22.45
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-tetradecylphenyl)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-tetradecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate (CID 101144779) 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-tetradecylphenyl)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-tetradecylphenyl)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-tetradecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate is CCCCCCCCCCCCCCc1ccc(/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-tetradecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate?

The InChIKey is CBBUAWSMMVYZLQ-UKSKQDHVSA-N. The full InChI is InChI=1S/C75H114N2O4/c1-7-8-9-10-11-12-13-22-25-28-31-34-40-62-43-46-64(47-44-62)76-77-65-48-50-66(51-49-65)80-72(78)41-35-32-29-26-23-20-18-16-14-15-17-19-21-24-27-30-33-36-42-73(79)81-67-55-57-74(5)63(59-67)45-52-68-70-54-53-69(61(4)39-37-38-60(2)3)75(70,6)58-56-71(68)74/h43-51,60-61,67-71H,7-13,18-42,52-59H2,1-6H3/b77-76+/t61-,67?,68+,69-,70+,71+,74+,75-/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-tetradecylphenyl)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-tetradecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate has a molecular weight of 1107.75 g/mol, XLogP of 22.45, 38 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-tetradecylphenyl)diazenyl]phenyl] docosa-10,12-diynedioate is sourced from PubChem (CID 101144779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).