methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate

C31H42N2O4 — CID 138653668

About methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate

methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate (PubChem CID 138653668) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate
• PubChem CID: 138653668
• Molecular Formula: C31H42N2O4
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.31
• IUPAC Name: methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate
• SMILES: COC(=O)N[C@@]12CCC3C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C1CC(C)(C)CC2
• InChI: InChI=1S/C31H42N2O4/c1-27(2)12-13-31(33-26(36)37-7)11-8-19-24(20(31)16-27)21(34)14-23-29(19,5)10-9-22-28(3,4)25(35)18(17-32)15-30(22,23)6/h14-15,19-20,22,24H,8-13,16H2,1-7H3,(H,33,36)/t19?,20?,22?,24?,29-,30-,31+/m0/s1
• InChIKey: AXVXHHYCDAZYDI-IZFKJVDZSA-N
• XLogP: 5.92
• TPSA: 96.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate?

The IUPAC name of methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate (CID 138653668) is methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate.

What is the SMILES notation for methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate?

The canonical SMILES for methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate is COC(=O)N[C@@]12CCC3C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C1CC(C)(C)CC2.

What is the InChIKey of methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate?

The InChIKey is AXVXHHYCDAZYDI-IZFKJVDZSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-27(2)12-13-31(33-26(36)37-7)11-8-19-24(20(31)16-27)21(34)14-23-29(19,5)10-9-22-28(3,4)25(35)18(17-32)15-30(22,23)6/h14-15,19-20,22,24H,8-13,16H2,1-7H3,(H,33,36)/t19?,20?,22?,24?,29-,30-,31+/m0/s1.

What are the key properties of methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate?

methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate has a molecular weight of 506.69 g/mol, XLogP of 5.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate is sourced from PubChem (CID 138653668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).