(2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine

C56H103NO3 — CID 129105599

About (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine

(2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine (PubChem CID 129105599) has the molecular formula C56H103NO3 and a molecular weight of 838.44 g/mol. Its IUPAC name is (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine
• PubChem CID: 129105599
• Molecular Formula: C56H103NO3
• Molecular Weight: 838.44 g/mol
• Exact Mass: 837.79
• IUPAC Name: (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@H](COCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)N(C)C
• InChI: InChI=1S/C56H103NO3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-40-58-44-49(57(7)8)45-59-41-27-24-25-28-42-60-50-36-38-55(5)48(43-50)32-33-51-53-35-34-52(47(4)31-29-30-46(2)3)56(53,6)39-37-54(51)55/h16-17,32,46-47,49-54H,9-15,18-31,33-45H2,1-8H3/b17-16-/t47-,49-,50+,51+,52-,53?,54?,55+,56-/m1/s1
• InChIKey: WCZHCHXEPTWZLA-CTJMYBFDSA-N
• XLogP: 15.97
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 34
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.44
LogP ≤ 5	15.97
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 (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine?

The IUPAC name of (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine (CID 129105599) is (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine.

What is the SMILES notation for (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine?

The canonical SMILES for (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine is CCCCCCCC/C=C\CCCCCCCCOC[C@H](COCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)N(C)C.

What is the InChIKey of (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine?

The InChIKey is WCZHCHXEPTWZLA-CTJMYBFDSA-N. The full InChI is InChI=1S/C56H103NO3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-40-58-44-49(57(7)8)45-59-41-27-24-25-28-42-60-50-36-38-55(5)48(43-50)32-33-51-53-35-34-52(47(4)31-29-30-46(2)3)56(53,6)39-37-54(51)55/h16-17,32,46-47,49-54H,9-15,18-31,33-45H2,1-8H3/b17-16-/t47-,49-,50+,51+,52-,53?,54?,55+,56-/m1/s1.

What are the key properties of (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine?

(2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine has a molecular weight of 838.44 g/mol, XLogP of 15.97, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[6-[[(3S,8S,10R,13R,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]-N,N-dimethyl-3-[(Z)-octadec-9-enoxy]propan-2-amine is sourced from PubChem (CID 129105599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).