2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

C56H101NO5 — CID 58391369

About 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (PubChem CID 58391369) has the molecular formula C56H101NO5 and a molecular weight of 868.43 g/mol. Its IUPAC name is 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.

Molecular Properties

• Compound Name: 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
• PubChem CID: 58391369
• Molecular Formula: C56H101NO5
• Molecular Weight: 868.43 g/mol
• Exact Mass: 867.77
• IUPAC Name: 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CNCC)OCCOCCOCCO[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/C56H101NO5/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36-60-45-50(44-57-9-2)62-42-40-59-38-37-58-39-41-61-49-32-34-55(6)48(43-49)28-29-51-53-31-30-52(47(5)27-25-26-46(3)4)56(53,7)35-33-54(51)55/h13-14,16-17,28,46-47,49-54,57H,8-12,15,18-27,29-45H2,1-7H3/b14-13-,17-16-/t47-,49+,50?,51+,52-,53+,54+,55+,56-/m1/s1
• InChIKey: FLJPBFYHQTTZMN-UHPMSIPLSA-N
• XLogP: 14.27
• TPSA: 58.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.43
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?

The IUPAC name of 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (CID 58391369) is 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.

What is the SMILES notation for 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?

The canonical SMILES for 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CNCC)OCCOCCOCCO[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 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?

The InChIKey is FLJPBFYHQTTZMN-UHPMSIPLSA-N. The full InChI is InChI=1S/C56H101NO5/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36-60-45-50(44-57-9-2)62-42-40-59-38-37-58-39-41-61-49-32-34-55(6)48(43-49)28-29-51-53-31-30-52(47(5)27-25-26-46(3)4)56(53,7)35-33-54(51)55/h13-14,16-17,28,46-47,49-54,57H,8-12,15,18-27,29-45H2,1-7H3/b14-13-,17-16-/t47-,49+,50?,51+,52-,53+,54+,55+,56-/m1/s1.

What are the key properties of 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?

2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine has a molecular weight of 868.43 g/mol, XLogP of 14.27, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]ethoxy]-N-ethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is sourced from PubChem (CID 58391369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).