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]pyrrolidine

C56H99NO4 — CID 121257163

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]pyrrolidine

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]pyrrolidine (PubChem CID 121257163) has the molecular formula C56H99NO4 and a molecular weight of 850.41 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]pyrrolidine.

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]pyrrolidine
• PubChem CID: 121257163
• Molecular Formula: C56H99NO4
• Molecular Weight: 850.41 g/mol
• Exact Mass: 849.76
• 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]pyrrolidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCC1)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/C56H99NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-38-59-45-50(44-57-36-22-23-37-57)61-42-40-58-39-41-60-49-32-34-55(5)48(43-49)28-29-51-53-31-30-52(47(4)27-25-26-46(2)3)56(53,6)35-33-54(51)55/h11-12,14-15,28,46-47,49-54H,7-10,13,16-27,29-45H2,1-6H3/b12-11-,15-14-/t47-,49+,50?,51+,52-,53+,54+,55+,56-/m1/s1
• InChIKey: OXPYSSQPXRXMEZ-AFPZMCRCSA-N
• XLogP: 14.74
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.41
LogP ≤ 5	14.74
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]pyrrolidine?

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]pyrrolidine (CID 121257163) 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]pyrrolidine.

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]pyrrolidine?

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]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCC1)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]pyrrolidine?

The InChIKey is OXPYSSQPXRXMEZ-AFPZMCRCSA-N. The full InChI is InChI=1S/C56H99NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-38-59-45-50(44-57-36-22-23-37-57)61-42-40-58-39-41-60-49-32-34-55(5)48(43-49)28-29-51-53-31-30-52(47(4)27-25-26-46(2)3)56(53,6)35-33-54(51)55/h11-12,14-15,28,46-47,49-54H,7-10,13,16-27,29-45H2,1-6H3/b12-11-,15-14-/t47-,49+,50?,51+,52-,53+,54+,55+,56-/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]pyrrolidine?

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]pyrrolidine has a molecular weight of 850.41 g/mol, XLogP of 14.74, 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]pyrrolidine is sourced from PubChem (CID 121257163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).