11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide

C31H42N2O4 — CID 77137564

About 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide

11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide (PubChem CID 77137564) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide.

Molecular Properties

• Compound Name: 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
• PubChem CID: 77137564
• Molecular Formula: C31H42N2O4
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.31
• IUPAC Name: 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
• SMILES: CONC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)C4CCC3(C)C1(C)CC2
• InChI: InChI=1S/C31H42N2O4/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)35)14-22(34)24-21-16-27(2,3)10-12-31(21,26(36)33-37-7)13-11-30(24,29)6/h14-15,18,20-21,24H,8-13,16H2,1-7H3,(H,33,36)
• InChIKey: RMUQHLZRXQFWPB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 96.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide?

The IUPAC name of 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide (CID 77137564) is 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide.

What is the SMILES notation for 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide?

The canonical SMILES for 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide is CONC(=O)C12CCC(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 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide?

The InChIKey is RMUQHLZRXQFWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)35)14-22(34)24-21-16-27(2,3)10-12-31(21,26(36)33-37-7)13-11-30(24,29)6/h14-15,18,20-21,24H,8-13,16H2,1-7H3,(H,33,36).

What are the key properties of 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide?

11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide has a molecular weight of 506.69 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 77137564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).