[(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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate

C55H84N2O4 — CID 102208776

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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate

[(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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate (PubChem CID 102208776) has the molecular formula C55H84N2O4 and a molecular weight of 837.29 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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate.

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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate
• PubChem CID: 102208776
• Molecular Formula: C55H84N2O4
• Molecular Weight: 837.29 g/mol
• Exact Mass: 836.64
• 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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate
• SMILES: CCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCCCC(=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/C55H84N2O4/c1-7-8-9-10-13-16-38-59-46-27-23-44(24-28-46)56-57-45-25-29-47(30-26-45)60-39-17-14-11-12-15-21-53(58)61-48-34-36-54(5)43(40-48)22-31-49-51-33-32-50(42(4)20-18-19-41(2)3)55(51,6)37-35-52(49)54/h22-30,41-42,48-52H,7-21,31-40H2,1-6H3/b57-56+/t42-,48+,49+,50-,51+,52+,54+,55-/m1/s1
• InChIKey: MLYWBXYVESQANW-NFJMQTNJSA-N
• XLogP: 16.51
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.29
LogP ≤ 5	16.51
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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate?

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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate (CID 102208776) 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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate.

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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate?

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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate is CCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCCCC(=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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate?

The InChIKey is MLYWBXYVESQANW-NFJMQTNJSA-N. The full InChI is InChI=1S/C55H84N2O4/c1-7-8-9-10-13-16-38-59-46-27-23-44(24-28-46)56-57-45-25-29-47(30-26-45)60-39-17-14-11-12-15-21-53(58)61-48-34-36-54(5)43(40-48)22-31-49-51-33-32-50(42(4)20-18-19-41(2)3)55(51,6)37-35-52(49)54/h22-30,41-42,48-52H,7-21,31-40H2,1-6H3/b57-56+/t42-,48+,49+,50-,51+,52+,54+,55-/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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate?

[(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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate has a molecular weight of 837.29 g/mol, XLogP of 16.51, 25 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] 8-[4-[(4-octoxyphenyl)diazenyl]phenoxy]octanoate is sourced from PubChem (CID 102208776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).