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

C36H52N2O4 — CID 90003294

IUPAC11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylbutyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCCC(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/C36H52N2O4/c1-10-22(2)21-38-29(41)32(6)14-13-31(5)15-16-35(9)34(8)12-11-24-30(3,4)28(40)23(20-37)18-33(24,7)25(34)17-27(39)36(35,42)26(31)19-32/h17-18,22,24,26,42H,10-16,19,21H2,1-9H3,(H,38,41)
InChIKeyQJJUWZDOOLXLSN-UHFFFAOYSA-N
MW576.82 g/mol
LogP6.48
Rot. Bonds4

About 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylbutyl)-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-methylbutyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 90003294) has the molecular formula C36H52N2O4 and a molecular weight of 576.82 g/mol. Its IUPAC name is 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylbutyl)-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-methylbutyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
PubChem CID90003294
Molecular FormulaC36H52N2O4
Molecular Weight576.82 g/mol
Exact Mass576.39
IUPAC Name11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylbutyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCCC(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/C36H52N2O4/c1-10-22(2)21-38-29(41)32(6)14-13-31(5)15-16-35(9)34(8)12-11-24-30(3,4)28(40)23(20-37)18-33(24,7)25(34)17-27(39)36(35,42)26(31)19-32/h17-18,22,24,26,42H,10-16,19,21H2,1-9H3,(H,38,41)
InChIKeyQJJUWZDOOLXLSN-UHFFFAOYSA-N
XLogP6.48
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylbutyl)-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-methylbutyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (CID 90003294) is 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylbutyl)-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-methylbutyl)-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-methylbutyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is CCC(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-methylbutyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is QJJUWZDOOLXLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O4/c1-10-22(2)21-38-29(41)32(6)14-13-31(5)15-16-35(9)34(8)12-11-24-30(3,4)28(40)23(20-37)18-33(24,7)25(34)17-27(39)36(35,42)26(31)19-32/h17-18,22,24,26,42H,10-16,19,21H2,1-9H3,(H,38,41).
What are the key properties of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylbutyl)-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-methylbutyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 576.82 g/mol, XLogP of 6.48, 4 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-methylbutyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 90003294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).