(2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine

C55H97NO4 — CID 58391434

About (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine

(2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine (PubChem CID 58391434) has the molecular formula C55H97NO4 and a molecular weight of 836.38 g/mol. Its IUPAC name is (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine.

Molecular Properties

• Compound Name: (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine
• PubChem CID: 58391434
• Molecular Formula: C55H97NO4
• Molecular Weight: 836.38 g/mol
• Exact Mass: 835.74
• IUPAC Name: (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](CN1CCC[C@H]1C)OCCOCCO[C@H]1CCC2C(=CCC3C2CCC2C3CC[C@]2(C)CCCCC(C)C)C1
• InChI: InChI=1S/C55H97NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-37-58-44-49(43-56-36-24-26-46(56)4)60-41-39-57-38-40-59-48-28-30-50-47(42-48)27-29-52-51(50)31-32-54-53(52)33-35-55(54,5)34-22-21-25-45(2)3/h10-11,13-14,27,45-46,48-54H,6-9,12,15-26,28-44H2,1-5H3/b11-10-,14-13-/t46-,48+,49-,50?,51?,52?,53?,54?,55+/m1/s1
• InChIKey: ZZAOZHAWSSGFTI-IWDHHWPYSA-N
• XLogP: 14.49
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.38
LogP ≤ 5	14.49
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 (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine?

The IUPAC name of (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine (CID 58391434) is (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine.

What is the SMILES notation for (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine?

The canonical SMILES for (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](CN1CCC[C@H]1C)OCCOCCO[C@H]1CCC2C(=CCC3C2CCC2C3CC[C@]2(C)CCCCC(C)C)C1.

What is the InChIKey of (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine?

The InChIKey is ZZAOZHAWSSGFTI-IWDHHWPYSA-N. The full InChI is InChI=1S/C55H97NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-37-58-44-49(43-56-36-24-26-46(56)4)60-41-39-57-38-40-59-48-28-30-50-47(42-48)27-29-52-51(50)31-32-54-53(52)33-35-55(54,5)34-22-21-25-45(2)3/h10-11,13-14,27,45-46,48-54H,6-9,12,15-26,28-44H2,1-5H3/b11-10-,14-13-/t46-,48+,49-,50?,51?,52?,53?,54?,55+/m1/s1.

What are the key properties of (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine?

(2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine has a molecular weight of 836.38 g/mol, XLogP of 14.49, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine is sourced from PubChem (CID 58391434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).