(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione

C33H40F3N3O3 — CID 162698672

About (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione

(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (PubChem CID 162698672) has the molecular formula C33H40F3N3O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.

Molecular Properties

• Compound Name: (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
• PubChem CID: 162698672
• Molecular Formula: C33H40F3N3O3
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.30
• IUPAC Name: (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@](C)(c6nnc(C(F)(F)F)o6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C33H40F3N3O3/c1-27(2)21-9-10-31(6)22(30(21,5)17-19(37-8)24(27)41)15-20(40)23-18-16-29(4,25-38-39-26(42-25)33(34,35)36)12-11-28(18,3)13-14-32(23,31)7/h15,17-18,21,23H,9-14,16H2,1-7H3/t18-,21-,23-,28+,29-,30-,31+,32+/m0/s1
• InChIKey: VUDFFUMTJQVFCO-QEAIGOFYSA-N
• XLogP: 7.91
• TPSA: 77.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The IUPAC name of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (CID 162698672) is (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.

What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@](C)(c6nnc(C(F)(F)F)o6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The InChIKey is VUDFFUMTJQVFCO-QEAIGOFYSA-N. The full InChI is InChI=1S/C33H40F3N3O3/c1-27(2)21-9-10-31(6)22(30(21,5)17-19(37-8)24(27)41)15-20(40)23-18-16-29(4,25-38-39-26(42-25)33(34,35)36)12-11-28(18,3)13-14-32(23,31)7/h15,17-18,21,23H,9-14,16H2,1-7H3/t18-,21-,23-,28+,29-,30-,31+,32+/m0/s1.

What are the key properties of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione has a molecular weight of 583.70 g/mol, XLogP of 7.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is sourced from PubChem (CID 162698672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).