[(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate

C59H92N2O4 — CID 102208778

About [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate

[(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate (PubChem CID 102208778) has the molecular formula C59H92N2O4 and a molecular weight of 893.39 g/mol. Its IUPAC name is [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate.

Molecular Properties

• Compound Name: [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate
• PubChem CID: 102208778
• Molecular Formula: C59H92N2O4
• Molecular Weight: 893.39 g/mol
• Exact Mass: 892.71
• IUPAC Name: [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate
• SMILES: CCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCCCCCCCC(=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/C59H92N2O4/c1-7-8-9-10-17-20-42-63-50-31-27-48(28-32-50)60-61-49-29-33-51(34-30-49)64-43-21-18-15-13-11-12-14-16-19-25-57(62)65-52-38-40-58(5)47(44-52)26-35-53-55-37-36-54(46(4)24-22-23-45(2)3)59(55,6)41-39-56(53)58/h26-34,45-46,52-56H,7-25,35-44H2,1-6H3/b61-60+/t46-,52+,53+,54-,55+,56+,58+,59-/m1/s1
• InChIKey: QWSMBLNASIKPIN-NIGZDLLKSA-N
• XLogP: 18.07
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.39
LogP ≤ 5	18.07
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'}

Frequently Asked Questions

What is the IUPAC name of [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate?

The IUPAC name of [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate (CID 102208778) is [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate.

What is the SMILES notation for [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate?

The canonical SMILES for [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate is CCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCCCCCCCC(=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 [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate?

The InChIKey is QWSMBLNASIKPIN-NIGZDLLKSA-N. The full InChI is InChI=1S/C59H92N2O4/c1-7-8-9-10-17-20-42-63-50-31-27-48(28-32-50)60-61-49-29-33-51(34-30-49)64-43-21-18-15-13-11-12-14-16-19-25-57(62)65-52-38-40-58(5)47(44-52)26-35-53-55-37-36-54(46(4)24-22-23-45(2)3)59(55,6)41-39-56(53)58/h26-34,45-46,52-56H,7-25,35-44H2,1-6H3/b61-60+/t46-,52+,53+,54-,55+,56+,58+,59-/m1/s1.

What are the key properties of [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate?

[(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate has a molecular weight of 893.39 g/mol, XLogP of 18.07, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] 12-[4-[(4-octoxyphenyl)diazenyl]phenoxy]dodecanoate is sourced from PubChem (CID 102208778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).