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

C34H48F3NO3 — CID 58458496

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

(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile (PubChem CID 58458496) has the molecular formula C34H48F3NO3 and a molecular weight of 575.76 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile.

Molecular Properties

• Compound Name: (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
• PubChem CID: 58458496
• Molecular Formula: C34H48F3NO3
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.36
• IUPAC Name: (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
• SMILES: CC1(C)CC[C@]2(C(=O)CCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC(C#N)=C(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C34H48F3NO3/c1-28(2)12-14-33(25(40)9-11-34(35,36)37)15-13-32(7)26(21(33)18-28)22(39)16-24-30(5)17-20(19-38)27(41)29(3,4)23(30)8-10-31(24,32)6/h21,23-24,26,41H,8-18H2,1-7H3/t21-,23-,24+,26-,30-,31+,32+,33-/m0/s1
• InChIKey: LYBCBWQUDLZPEB-ZXQCNHSESA-N
• XLogP: 8.90
• TPSA: 78.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile (CID 58458496) is (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile.

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

The canonical SMILES for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile is CC1(C)CC[C@]2(C(=O)CCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC(C#N)=C(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

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

The InChIKey is LYBCBWQUDLZPEB-ZXQCNHSESA-N. The full InChI is InChI=1S/C34H48F3NO3/c1-28(2)12-14-33(25(40)9-11-34(35,36)37)15-13-32(7)26(21(33)18-28)22(39)16-24-30(5)17-20(19-38)27(41)29(3,4)23(30)8-10-31(24,32)6/h21,23-24,26,41H,8-18H2,1-7H3/t21-,23-,24+,26-,30-,31+,32+,33-/m0/s1.

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

(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile has a molecular weight of 575.76 g/mol, XLogP of 8.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile is sourced from PubChem (CID 58458496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).