2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

C54H97NO3 — CID 69047531

About 2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (PubChem CID 69047531) has the molecular formula C54H97NO3 and a molecular weight of 808.37 g/mol. Its IUPAC name is 2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.

Molecular Properties

• Compound Name: 2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
• PubChem CID: 69047531
• Molecular Formula: C54H97NO3
• Molecular Weight: 808.37 g/mol
• Exact Mass: 807.75
• IUPAC Name: 2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(C(C)OC(CCC)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)N(C)C
• InChI: InChI=1S/C54H97NO3/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-40-56-52(55(9)10)44(6)57-51(29-12-2)58-46-36-38-53(7)45(41-46)32-33-47-49-35-34-48(43(5)31-28-30-42(3)4)54(49,8)39-37-50(47)53/h16-17,19-20,32,42-44,46-52H,11-15,18,21-31,33-41H2,1-10H3/b17-16-,20-19-/t43-,44?,46?,47?,48-,49?,50?,51?,52?,53+,54-/m1/s1
• InChIKey: VYVBLXJVHJAKAN-PJGCHOAQSA-N
• XLogP: 15.66
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.37
LogP ≤ 5	15.66
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?

The IUPAC name of 2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (CID 69047531) is 2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.

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

The canonical SMILES for 2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC(C(C)OC(CCC)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)N(C)C.

What is the InChIKey of 2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?

The InChIKey is VYVBLXJVHJAKAN-PJGCHOAQSA-N. The full InChI is InChI=1S/C54H97NO3/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-40-56-52(55(9)10)44(6)57-51(29-12-2)58-46-36-38-53(7)45(41-46)32-33-47-49-35-34-48(43(5)31-28-30-42(3)4)54(49,8)39-37-50(47)53/h16-17,19-20,32,42-44,46-52H,11-15,18,21-31,33-41H2,1-10H3/b17-16-,20-19-/t43-,44?,46?,47?,48-,49?,50?,51?,52?,53+,54-/m1/s1.

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

2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine has a molecular weight of 808.37 g/mol, XLogP of 15.66, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(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]butoxy]-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is sourced from PubChem (CID 69047531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).