2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate

C33H46F3NO4 — CID 58458423

About 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate

2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 58458423) has the molecular formula C33H46F3NO4 and a molecular weight of 577.73 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
• PubChem CID: 58458423
• Molecular Formula: C33H46F3NO4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.34
• IUPAC Name: 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES: [C-]#[N+]C1=C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C33H46F3NO4/c1-27(2)11-13-32(26(40)41-18-33(34,35)36)14-12-31(7)24(19(32)16-27)21(38)15-23-29(5)17-20(37-8)25(39)28(3,4)22(29)9-10-30(23,31)6/h17,19,21-24,38H,9-16,18H2,1-7H3/t19-,21+,22-,23+,24-,29-,30+,31+,32-/m0/s1
• InChIKey: MUJXEZRLZVKRFP-OLDBXISUSA-N
• XLogP: 7.54
• TPSA: 67.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate (CID 58458423) is 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate is [C-]#[N+]C1=C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The InChIKey is MUJXEZRLZVKRFP-OLDBXISUSA-N. The full InChI is InChI=1S/C33H46F3NO4/c1-27(2)11-13-32(26(40)41-18-33(34,35)36)14-12-31(7)24(19(32)16-27)21(38)15-23-29(5)17-20(37-8)25(39)28(3,4)22(29)9-10-30(23,31)6/h17,19,21-24,38H,9-16,18H2,1-7H3/t19-,21+,22-,23+,24-,29-,30+,31+,32-/m0/s1.

What are the key properties of 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 577.73 g/mol, XLogP of 7.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 58458423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).