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-phenyldiazenylphenyl) docosanedioate

C61H94N2O4 — CID 101133070

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-phenyldiazenylphenyl) docosanedioate

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-phenyldiazenylphenyl) docosanedioate (PubChem CID 101133070) has the molecular formula C61H94N2O4 and a molecular weight of 919.43 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-phenyldiazenylphenyl) docosanedioate.

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-phenyldiazenylphenyl) docosanedioate
• PubChem CID: 101133070
• Molecular Formula: C61H94N2O4
• Molecular Weight: 919.43 g/mol
• Exact Mass: 918.72
• 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-phenyldiazenylphenyl) docosanedioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)Oc5ccc(/N=N/c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C61H94N2O4/c1-47(2)28-27-29-48(3)55-40-41-56-54-39-34-49-46-53(42-44-60(49,4)57(54)43-45-61(55,56)5)67-59(65)33-26-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-32-58(64)66-52-37-35-51(36-38-52)63-62-50-30-23-22-24-31-50/h22-24,30-31,34-38,47-48,53-57H,6-21,25-29,32-33,39-46H2,1-5H3/b63-62+/t48-,53+,54+,55-,56+,57+,60+,61-/m1/s1
• InChIKey: CCHXJXCSNKBAFO-WGULNWTDSA-N
• XLogP: 18.76
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.43
LogP ≤ 5	18.76
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-[(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-phenyldiazenylphenyl) docosanedioate?

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-phenyldiazenylphenyl) docosanedioate (CID 101133070) 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-phenyldiazenylphenyl) docosanedioate.

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-phenyldiazenylphenyl) docosanedioate?

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-phenyldiazenylphenyl) docosanedioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)Oc5ccc(/N=N/c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

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-phenyldiazenylphenyl) docosanedioate?

The InChIKey is CCHXJXCSNKBAFO-WGULNWTDSA-N. The full InChI is InChI=1S/C61H94N2O4/c1-47(2)28-27-29-48(3)55-40-41-56-54-39-34-49-46-53(42-44-60(49,4)57(54)43-45-61(55,56)5)67-59(65)33-26-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-32-58(64)66-52-37-35-51(36-38-52)63-62-50-30-23-22-24-31-50/h22-24,30-31,34-38,47-48,53-57H,6-21,25-29,32-33,39-46H2,1-5H3/b63-62+/t48-,53+,54+,55-,56+,57+,60+,61-/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-phenyldiazenylphenyl) docosanedioate?

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-phenyldiazenylphenyl) docosanedioate has a molecular weight of 919.43 g/mol, XLogP of 18.76, 30 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenyldiazenylphenyl) docosanedioate is sourced from PubChem (CID 101133070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).