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

C34H48N2O3 — CID 138568089

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

N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide (PubChem CID 138568089) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide.

Molecular Properties

• Compound Name: N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide
• PubChem CID: 138568089
• Molecular Formula: C34H48N2O3
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.37
• IUPAC Name: N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide
• SMILES: CCCCCCC(=O)NC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)CC5CCC43C)C1CC(C)(C)CC2
• InChI: InChI=1S/C34H48N2O3/c1-6-7-8-9-10-29(39)36-34-14-12-24-30(25(34)20-31(2,3)15-16-34)27(38)18-28-32(24,4)13-11-23-17-26(37)22(21-35)19-33(23,28)5/h18-19,23-25,30H,6-17,20H2,1-5H3,(H,36,39)
• InChIKey: WHDQFPHPKKDTCA-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 87.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide?

The IUPAC name of N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide (CID 138568089) is N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide.

What is the SMILES notation for N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide?

The canonical SMILES for N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide is CCCCCCC(=O)NC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)CC5CCC43C)C1CC(C)(C)CC2.

What is the InChIKey of N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide?

The InChIKey is WHDQFPHPKKDTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-6-7-8-9-10-29(39)36-34-14-12-24-30(25(34)20-31(2,3)15-16-34)27(38)18-28-32(24,4)13-11-23-17-26(37)22(21-35)19-33(23,28)5/h18-19,23-25,30H,6-17,20H2,1-5H3,(H,36,39).

What are the key properties of N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide?

N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide has a molecular weight of 532.77 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide is sourced from PubChem (CID 138568089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).