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

C32H41NO5 — CID 88988462

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

acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 88988462) has the molecular formula C32H41NO5 and a molecular weight of 519.68 g/mol. Its IUPAC name is acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
• PubChem CID: 88988462
• Molecular Formula: C32H41NO5
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.30
• IUPAC Name: acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C32H41NO5/c1-18-20-9-10-30(6)24(29(20,5)17-22(33-8)26(18)36)15-23(35)25-21-16-28(3,4)11-13-32(21,14-12-31(25,30)7)27(37)38-19(2)34/h15,17-18,20-21,25H,9-14,16H2,1-7H3/t18-,20-,21-,25-,29-,30+,31+,32-/m0/s1
• InChIKey: SJMXAVSHOLOTQY-IFLIQJACSA-N
• XLogP: 6.26
• TPSA: 81.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate (CID 88988462) is acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate.

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

The canonical SMILES for acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.

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

The InChIKey is SJMXAVSHOLOTQY-IFLIQJACSA-N. The full InChI is InChI=1S/C32H41NO5/c1-18-20-9-10-30(6)24(29(20,5)17-22(33-8)26(18)36)15-23(35)25-21-16-28(3,4)11-13-32(21,14-12-31(25,30)7)27(37)38-19(2)34/h15,17-18,20-21,25H,9-14,16H2,1-7H3/t18-,20-,21-,25-,29-,30+,31+,32-/m0/s1.

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

acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 519.68 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 88988462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).