11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

C35H50N2O4 — CID 90003930

IUPAC11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC(C)CNC(=O)C1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1
InChIInChI=1S/C35H50N2O4/c1-21(2)20-37-28(40)31(6)13-12-30(5)14-15-34(9)33(8)11-10-23-29(3,4)27(39)22(19-36)17-32(23,7)24(33)16-26(38)35(34,41)25(30)18-31/h16-17,21,23,25,41H,10-15,18,20H2,1-9H3,(H,37,40)
InChIKeyATJCDKBRCYAAPK-UHFFFAOYSA-N
MW562.80 g/mol
LogP6.09
Rot. Bonds3

About 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 90003930) has the molecular formula C35H50N2O4 and a molecular weight of 562.80 g/mol. Its IUPAC name is 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
PubChem CID90003930
Molecular FormulaC35H50N2O4
Molecular Weight562.80 g/mol
Exact Mass562.38
IUPAC Name11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC(C)CNC(=O)C1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1
InChIInChI=1S/C35H50N2O4/c1-21(2)20-37-28(40)31(6)13-12-30(5)14-15-34(9)33(8)11-10-23-29(3,4)27(39)22(19-36)17-32(23,7)24(33)16-26(38)35(34,41)25(30)18-31/h16-17,21,23,25,41H,10-15,18,20H2,1-9H3,(H,37,40)
InChIKeyATJCDKBRCYAAPK-UHFFFAOYSA-N
XLogP6.09
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (CID 90003930) is 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is CC(C)CNC(=O)C1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1.
What is the InChIKey of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is ATJCDKBRCYAAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O4/c1-21(2)20-37-28(40)31(6)13-12-30(5)14-15-34(9)33(8)11-10-23-29(3,4)27(39)22(19-36)17-32(23,7)24(33)16-26(38)35(34,41)25(30)18-31/h16-17,21,23,25,41H,10-15,18,20H2,1-9H3,(H,37,40).
What are the key properties of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 562.80 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 90003930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).