(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

C31H47F3O3S — CID 53326015

About (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one (PubChem CID 53326015) has the molecular formula C31H47F3O3S and a molecular weight of 556.78 g/mol. Its IUPAC name is (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
• PubChem CID: 53326015
• Molecular Formula: C31H47F3O3S
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.32
• IUPAC Name: (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
• SMILES: CC1(C)CC[C@]2(CS(=O)(=O)C(F)(F)F)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C31H47F3O3S/c1-25(2)14-16-30(19-38(36,37)31(32,33)34)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(35)26(3,4)22(27)10-13-29(23,28)7/h8,21-23H,9-19H2,1-7H3/t21-,22-,23+,27-,28+,29+,30+/m0/s1
• InChIKey: GJZFGHLKLKXVJS-CHMVMOPFSA-N
• XLogP: 8.29
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?

The IUPAC name of (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one (CID 53326015) is (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one.

What is the SMILES notation for (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?

The canonical SMILES for (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one is CC1(C)CC[C@]2(CS(=O)(=O)C(F)(F)F)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?

The InChIKey is GJZFGHLKLKXVJS-CHMVMOPFSA-N. The full InChI is InChI=1S/C31H47F3O3S/c1-25(2)14-16-30(19-38(36,37)31(32,33)34)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(35)26(3,4)22(27)10-13-29(23,28)7/h8,21-23H,9-19H2,1-7H3/t21-,22-,23+,27-,28+,29+,30+/m0/s1.

What are the key properties of (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?

(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one has a molecular weight of 556.78 g/mol, XLogP of 8.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 53326015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).