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

C32H39NO4 — CID 138654150

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

methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 138654150) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
• PubChem CID: 138654150
• Molecular Formula: C32H39NO4
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.29
• IUPAC Name: methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
• SMILES: C#C[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C32H39NO4/c1-8-20-21-9-10-30(5)24(29(21,4)16-19(18-33)26(20)35)15-23(34)25-22-17-28(2,3)11-13-32(22,27(36)37-7)14-12-31(25,30)6/h1,15-16,20-22,25H,9-14,17H2,2-7H3/t20-,21-,22?,25?,29-,30+,31+,32-/m0/s1
• InChIKey: JIYYVUFNEVOJDY-JDVDOVBSSA-N
• XLogP: 5.60
• TPSA: 84.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate (CID 138654150) is methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate.

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

The canonical SMILES for methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate is C#C[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

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

The InChIKey is JIYYVUFNEVOJDY-JDVDOVBSSA-N. The full InChI is InChI=1S/C32H39NO4/c1-8-20-21-9-10-30(5)24(29(21,4)16-19(18-33)26(20)35)15-23(34)25-22-17-28(2,3)11-13-32(22,27(36)37-7)14-12-31(25,30)6/h1,15-16,20-22,25H,9-14,17H2,2-7H3/t20-,21-,22?,25?,29-,30+,31+,32-/m0/s1.

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

methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 501.67 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 138654150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).