N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide

C36H52N2O3 — CID 77137402

IUPACN-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide
SMILESCCCCCCC(=O)NC12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)C4CCC3(C)C1(C)CC2
InChIInChI=1S/C36H52N2O3/c1-8-9-10-11-12-29(40)38-36-17-15-32(3,4)21-26(36)30-27(39)19-28-33(5)20-24(22-37)31(41)23(2)25(33)13-14-34(28,6)35(30,7)16-18-36/h19-20,23,25-26,30H,8-18,21H2,1-7H3,(H,38,40)
InChIKeyGPDNAKQBDXGESM-UHFFFAOYSA-N
MW560.82 g/mol
LogP7.65
Rot. Bonds6

About N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide

N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide (PubChem CID 77137402) has the molecular formula C36H52N2O3 and a molecular weight of 560.82 g/mol. Its IUPAC name is N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide.

Molecular Properties

Compound NameN-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide
PubChem CID77137402
Molecular FormulaC36H52N2O3
Molecular Weight560.82 g/mol
Exact Mass560.40
IUPAC NameN-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide
SMILESCCCCCCC(=O)NC12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)C4CCC3(C)C1(C)CC2
InChIInChI=1S/C36H52N2O3/c1-8-9-10-11-12-29(40)38-36-17-15-32(3,4)21-26(36)30-27(39)19-28-33(5)20-24(22-37)31(41)23(2)25(33)13-14-34(28,6)35(30,7)16-18-36/h19-20,23,25-26,30H,8-18,21H2,1-7H3,(H,38,40)
InChIKeyGPDNAKQBDXGESM-UHFFFAOYSA-N
XLogP7.65
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide?
The IUPAC name of N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide (CID 77137402) is N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide.
What is the SMILES notation for N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide?
The canonical SMILES for N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide is CCCCCCC(=O)NC12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)C4CCC3(C)C1(C)CC2.
What is the InChIKey of N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide?
The InChIKey is GPDNAKQBDXGESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O3/c1-8-9-10-11-12-29(40)38-36-17-15-32(3,4)21-26(36)30-27(39)19-28-33(5)20-24(22-37)31(41)23(2)25(33)13-14-34(28,6)35(30,7)16-18-36/h19-20,23,25-26,30H,8-18,21H2,1-7H3,(H,38,40).
What are the key properties of N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide?
N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide has a molecular weight of 560.82 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide is sourced from PubChem (CID 77137402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).