7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine

C55H99NO2 — CID 143639910

About 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine

7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine (PubChem CID 143639910) has the molecular formula C55H99NO2 and a molecular weight of 806.40 g/mol. Its IUPAC name is 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine.

Molecular Properties

• Compound Name: 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine
• PubChem CID: 143639910
• Molecular Formula: C55H99NO2
• Molecular Weight: 806.40 g/mol
• Exact Mass: 805.77
• IUPAC Name: 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1)CN(C)C
• InChI: InChI=1S/C55H99NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-40-57-44-47(43-56(7)8)31-25-24-27-41-58-49-36-38-54(5)48(42-49)32-33-50-52-35-34-51(46(4)30-28-29-45(2)3)55(52,6)39-37-53(50)54/h13-14,16-17,32,45-47,49-53H,9-12,15,18-31,33-44H2,1-8H3/b14-13-,17-16-/t46?,47?,49-,50?,51?,52?,53?,54-,55+/m0/s1
• InChIKey: FIFBDKXGDRLLBP-LSCILQJDSA-N
• XLogP: 15.98
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.40
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine?

The IUPAC name of 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine (CID 143639910) is 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine.

What is the SMILES notation for 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine?

The canonical SMILES for 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1)CN(C)C.

What is the InChIKey of 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine?

The InChIKey is FIFBDKXGDRLLBP-LSCILQJDSA-N. The full InChI is InChI=1S/C55H99NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-40-57-44-47(43-56(7)8)31-25-24-27-41-58-49-36-38-54(5)48(42-49)32-33-50-52-35-34-51(46(4)30-28-29-45(2)3)55(52,6)39-37-53(50)54/h13-14,16-17,32,45-47,49-53H,9-12,15,18-31,33-44H2,1-8H3/b14-13-,17-16-/t46?,47?,49-,50?,51?,52?,53?,54-,55+/m0/s1.

What are the key properties of 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine?

7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine has a molecular weight of 806.40 g/mol, XLogP of 15.98, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]heptan-1-amine is sourced from PubChem (CID 143639910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).