1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane

C58H103NO4 — CID 121257164

About 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane

1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane (PubChem CID 121257164) has the molecular formula C58H103NO4 and a molecular weight of 878.46 g/mol. Its IUPAC name is 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane
• PubChem CID: 121257164
• Molecular Formula: C58H103NO4
• Molecular Weight: 878.46 g/mol
• Exact Mass: 877.79
• IUPAC Name: 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCCCC1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C58H103NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-40-61-47-52(46-59-38-24-21-22-25-39-59)63-44-42-60-41-43-62-51-34-36-57(5)50(45-51)30-31-53-55-33-32-54(49(4)29-27-28-48(2)3)58(55,6)37-35-56(53)57/h11-12,14-15,30,48-49,51-56H,7-10,13,16-29,31-47H2,1-6H3/b12-11-,15-14-/t49-,51+,52?,53+,54-,55+,56+,57+,58-/m1/s1
• InChIKey: VNUKFZIVISUOME-DCFPDLOXSA-N
• XLogP: 15.52
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.46
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane?

The IUPAC name of 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane (CID 121257164) is 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane.

What is the SMILES notation for 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane?

The canonical SMILES for 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCCCC1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane?

The InChIKey is VNUKFZIVISUOME-DCFPDLOXSA-N. The full InChI is InChI=1S/C58H103NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-40-61-47-52(46-59-38-24-21-22-25-39-59)63-44-42-60-41-43-62-51-34-36-57(5)50(45-51)30-31-53-55-33-32-54(49(4)29-27-28-48(2)3)58(55,6)37-35-56(53)57/h11-12,14-15,30,48-49,51-56H,7-10,13,16-29,31-47H2,1-6H3/b12-11-,15-14-/t49-,51+,52?,53+,54-,55+,56+,57+,58-/m1/s1.

What are the key properties of 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane?

1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane has a molecular weight of 878.46 g/mol, XLogP of 15.52, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[(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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]azepane is sourced from PubChem (CID 121257164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).