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]ethylazanium

C30H53N2O+ — CID 71463418

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]ethylazanium
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[NH3+])CCC4(C)C3CCC12C
InChIInChI=1S/C30H52N2O/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-23-19-22(28(33)32-18-17-31)13-15-29(23,4)27(24)14-16-30(25,26)5/h9,20-22,24-27H,6-8,10-19,31H2,1-5H3,(H,32,33)/p+1
InChIKeyAVHDOASDQVZPJS-UHFFFAOYSA-O
MW457.77 g/mol
LogP6.00
Rot. Bonds8

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]ethylazanium

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]ethylazanium (PubChem CID 71463418) has the molecular formula C30H53N2O+ and a molecular weight of 457.77 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]ethylazanium.

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]ethylazanium
PubChem CID71463418
Molecular FormulaC30H53N2O+
Molecular Weight457.77 g/mol
Exact Mass457.42
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]ethylazanium
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[NH3+])CCC4(C)C3CCC12C
InChIInChI=1S/C30H52N2O/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-23-19-22(28(33)32-18-17-31)13-15-29(23,4)27(24)14-16-30(25,26)5/h9,20-22,24-27H,6-8,10-19,31H2,1-5H3,(H,32,33)/p+1
InChIKeyAVHDOASDQVZPJS-UHFFFAOYSA-O
XLogP6.00
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.77
LogP ≤ 56.00
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]ethylazanium 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]ethylazanium?
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]ethylazanium (CID 71463418) 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]ethylazanium.
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]ethylazanium?
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]ethylazanium is CC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[NH3+])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]ethylazanium?
The InChIKey is AVHDOASDQVZPJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H52N2O/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-23-19-22(28(33)32-18-17-31)13-15-29(23,4)27(24)14-16-30(25,26)5/h9,20-22,24-27H,6-8,10-19,31H2,1-5H3,(H,32,33)/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]ethylazanium?
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]ethylazanium has a molecular weight of 457.77 g/mol, XLogP of 6.00, 8 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]ethylazanium is sourced from PubChem (CID 71463418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).