benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C43H66O4Si — CID 25155599

About benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate

benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 25155599) has the molecular formula C43H66O4Si and a molecular weight of 675.08 g/mol. Its IUPAC name is benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 25155599
• Molecular Formula: C43H66O4Si
• Molecular Weight: 675.08 g/mol
• Exact Mass: 674.47
• IUPAC Name: benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C43H66O4Si/c1-28-20-23-43(37(45)46-27-30-16-14-13-15-17-30)25-24-41(9)31(35(43)29(28)2)18-19-34-40(8)26-32(47-48(11,12)38(3,4)5)36(44)39(6,7)33(40)21-22-42(34,41)10/h13-18,28-29,32-35H,19-27H2,1-12H3/t28-,29+,32+,33+,34-,35+,40+,41-,42-,43+/m1/s1
• InChIKey: WYGNALGFAZTZKG-ZWJJZSDHSA-N
• XLogP: 10.96
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.08
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 25155599) is benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is WYGNALGFAZTZKG-ZWJJZSDHSA-N. The full InChI is InChI=1S/C43H66O4Si/c1-28-20-23-43(37(45)46-27-30-16-14-13-15-17-30)25-24-41(9)31(35(43)29(28)2)18-19-34-40(8)26-32(47-48(11,12)38(3,4)5)36(44)39(6,7)33(40)21-22-42(34,41)10/h13-18,28-29,32-35H,19-27H2,1-12H3/t28-,29+,32+,33+,34-,35+,40+,41-,42-,43+/m1/s1.

What are the key properties of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 675.08 g/mol, XLogP of 10.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 25155599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).