methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate

C31H39F2NO4 — CID 138653661

About methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate

methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 138653661) has the molecular formula C31H39F2NO4 and a molecular weight of 527.65 g/mol. Its IUPAC name is methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
• PubChem CID: 138653661
• Molecular Formula: C31H39F2NO4
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.28
• IUPAC Name: methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@@]12CCC3C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)[C@@](C)(C(F)F)C5CC[C@]43C)C1CC(C)(C)CC2
• InChI: InChI=1S/C31H39F2NO4/c1-27(2)11-12-31(26(37)38-6)10-7-18-23(19(31)15-27)20(35)13-22-28(18,3)9-8-21-29(22,4)14-17(16-34)24(36)30(21,5)25(32)33/h13-14,18-19,21,23,25H,7-12,15H2,1-6H3/t18?,19?,21?,23?,28-,29-,30-,31+/m0/s1
• InChIKey: GAJWXWREEQYGJA-VNFWDEAISA-N
• XLogP: 6.23
• TPSA: 84.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?

The IUPAC name of methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate (CID 138653661) is methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?

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

What is the InChIKey of methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?

The InChIKey is GAJWXWREEQYGJA-VNFWDEAISA-N. The full InChI is InChI=1S/C31H39F2NO4/c1-27(2)11-12-31(26(37)38-6)10-7-18-23(19(31)15-27)20(35)13-22-28(18,3)9-8-21-29(22,4)14-17(16-34)24(36)30(21,5)25(32)33/h13-14,18-19,21,23,25H,7-12,15H2,1-6H3/t18?,19?,21?,23?,28-,29-,30-,31+/m0/s1.

What are the key properties of methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?

methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 527.65 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 138653661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).