2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium

C32H57N2O+ — CID 71463413

IUPAC2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[NH+](C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C32H56N2O/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-25-21-24(30(35)33-19-20-34(6)7)15-17-31(25,4)29(26)16-18-32(27,28)5/h11,22-24,26-29H,8-10,12-21H2,1-7H3,(H,33,35)/p+1
InChIKeyPCGYYIHRQWNZFL-UHFFFAOYSA-O
MW485.82 g/mol
LogP5.90
Rot. Bonds9

About 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium

2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 71463413) has the molecular formula C32H57N2O+ and a molecular weight of 485.82 g/mol. Its IUPAC name is 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium
PubChem CID71463413
Molecular FormulaC32H57N2O+
Molecular Weight485.82 g/mol
Exact Mass485.45
IUPAC Name2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[NH+](C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C32H56N2O/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-25-21-24(30(35)33-19-20-34(6)7)15-17-31(25,4)29(26)16-18-32(27,28)5/h11,22-24,26-29H,8-10,12-21H2,1-7H3,(H,33,35)/p+1
InChIKeyPCGYYIHRQWNZFL-UHFFFAOYSA-O
XLogP5.90
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.82
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium (CID 71463413) is 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium is CC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[NH+](C)C)CCC4(C)C3CCC12C.
What is the InChIKey of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium?
The InChIKey is PCGYYIHRQWNZFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H56N2O/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-25-21-24(30(35)33-19-20-34(6)7)15-17-31(25,4)29(26)16-18-32(27,28)5/h11,22-24,26-29H,8-10,12-21H2,1-7H3,(H,33,35)/p+1.
What are the key properties of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium?
2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 485.82 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 71463413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).