1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine

C58H105NO3 — CID 50992091

About 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine

1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine (PubChem CID 50992091) has the molecular formula C58H105NO3 and a molecular weight of 864.48 g/mol. Its IUPAC name is 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine
• PubChem CID: 50992091
• Molecular Formula: C58H105NO3
• Molecular Weight: 864.48 g/mol
• Exact Mass: 863.81
• IUPAC Name: 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@@H](COCCCCCCO[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)N1CCCC1
• InChI: InChI=1S/C58H105NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-42-60-46-51(59-40-24-25-41-59)47-61-43-27-22-23-28-44-62-52-36-38-57(5)50(45-52)32-33-53-55-35-34-54(49(4)31-29-30-48(2)3)58(55,6)39-37-56(53)57/h14-15,32,48-49,51-56H,7-13,16-31,33-47H2,1-6H3/b15-14-/t49-,51+,52+,53+,54-,55+,56+,57+,58-/m1/s1
• InChIKey: NDQVGTLRDJXFLI-VSOWEKRVSA-N
• XLogP: 16.51
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 34
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.48
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine?

The IUPAC name of 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine (CID 50992091) is 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine.

What is the SMILES notation for 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine?

The canonical SMILES for 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine is CCCCCCCC/C=C\CCCCCCCCOC[C@@H](COCCCCCCO[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)N1CCCC1.

What is the InChIKey of 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine?

The InChIKey is NDQVGTLRDJXFLI-VSOWEKRVSA-N. The full InChI is InChI=1S/C58H105NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-42-60-46-51(59-40-24-25-41-59)47-61-43-27-22-23-28-44-62-52-36-38-57(5)50(45-52)32-33-53-55-35-34-54(49(4)31-29-30-48(2)3)58(55,6)39-37-56(53)57/h14-15,32,48-49,51-56H,7-13,16-31,33-47H2,1-6H3/b15-14-/t49-,51+,52+,53+,54-,55+,56+,57+,58-/m1/s1.

What are the key properties of 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine?

1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine has a molecular weight of 864.48 g/mol, XLogP of 16.51, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[6-[[(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]hexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]pyrrolidine is sourced from PubChem (CID 50992091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).