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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate

C67H98N2O5 — CID 101393695

About 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate

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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate (PubChem CID 101393695) has the molecular formula C67H98N2O5 and a molecular weight of 1011.53 g/mol. Its IUPAC name is 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate.

Molecular Properties

• Compound Name: 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate
• PubChem CID: 101393695
• Molecular Formula: C67H98N2O5
• Molecular Weight: 1011.53 g/mol
• Exact Mass: 1010.75
• IUPAC Name: 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate
• SMILES: CCCCCCOc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=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/C67H98N2O5/c1-7-8-9-28-50-72-57-39-35-55(36-40-57)68-69-56-37-41-58(42-38-56)73-64(70)32-26-24-22-20-18-16-14-12-10-11-13-15-17-19-21-23-25-27-33-65(71)74-59-46-48-66(5)54(51-59)34-43-60-62-45-44-61(53(4)31-29-30-52(2)3)67(62,6)49-47-63(60)66/h34-42,52-53,59-63H,7-9,14-33,43-51H2,1-6H3/b69-68+/t53-,59+,60+,61-,62+,63+,66+,67-/m1/s1
• InChIKey: JZLJYCPEWYQKQY-FIWAFKRSSA-N
• XLogP: 19.17
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.53
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate?

The IUPAC name of 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate (CID 101393695) is 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate.

What is the SMILES notation for 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate?

The canonical SMILES for 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate is CCCCCCOc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=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 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate?

The InChIKey is JZLJYCPEWYQKQY-FIWAFKRSSA-N. The full InChI is InChI=1S/C67H98N2O5/c1-7-8-9-28-50-72-57-39-35-55(36-40-57)68-69-56-37-41-58(42-38-56)73-64(70)32-26-24-22-20-18-16-14-12-10-11-13-15-17-19-21-23-25-27-33-65(71)74-59-46-48-66(5)54(51-59)34-43-60-62-45-44-61(53(4)31-29-30-52(2)3)67(62,6)49-47-63(60)66/h34-42,52-53,59-63H,7-9,14-33,43-51H2,1-6H3/b69-68+/t53-,59+,60+,61-,62+,63+,66+,67-/m1/s1.

What are the key properties of 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate?

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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate has a molecular weight of 1011.53 g/mol, XLogP of 19.17, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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] 22-O-[4-[(4-hexoxyphenyl)diazenyl]phenyl] docosa-10,12-diynedioate is sourced from PubChem (CID 101393695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).