(2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine

C52H95NO3 — CID 146209613

About (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine

(2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine (PubChem CID 146209613) has the molecular formula C52H95NO3 and a molecular weight of 782.34 g/mol. Its IUPAC name is (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine
• PubChem CID: 146209613
• Molecular Formula: C52H95NO3
• Molecular Weight: 782.34 g/mol
• Exact Mass: 781.73
• IUPAC Name: (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@H](COCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CCCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)NC
• InChI: InChI=1S/C52H95NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-37-54-41-46(53-6)42-55-38-25-26-39-56-47-33-35-52(5)45(40-47)29-31-48-49-32-30-44(28-23-22-27-43(2)3)51(49,4)36-34-50(48)52/h14-15,29,43-44,46-50,53H,7-13,16-28,30-42H2,1-6H3/b15-14-/t44-,46+,47-,48-,49-,50-,51+,52-/m0/s1
• InChIKey: LXAWHFTZADDSBY-LICCKRHWSA-N
• XLogP: 14.61
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.34
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	1
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 (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine?

The IUPAC name of (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine (CID 146209613) is (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine.

What is the SMILES notation for (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine?

The canonical SMILES for (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine is CCCCCCCC/C=C\CCCCCCCCOC[C@H](COCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CCCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)NC.

What is the InChIKey of (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine?

The InChIKey is LXAWHFTZADDSBY-LICCKRHWSA-N. The full InChI is InChI=1S/C52H95NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-37-54-41-46(53-6)42-55-38-25-26-39-56-47-33-35-52(5)45(40-47)29-31-48-49-32-30-44(28-23-22-27-43(2)3)51(49,4)36-34-50(48)52/h14-15,29,43-44,46-50,53H,7-13,16-28,30-42H2,1-6H3/b15-14-/t44-,46+,47-,48-,49-,50-,51+,52-/m0/s1.

What are the key properties of (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine?

(2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine has a molecular weight of 782.34 g/mol, XLogP of 14.61, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-N-methyl-3-[(Z)-octadec-9-enoxy]propan-2-amine is sourced from PubChem (CID 146209613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).