trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C36H64O3Si2 — CID 163000022

IUPACtrimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H64O3Si2/c1-24-16-21-36(31(37)39-41(11,12)13)23-22-34(6)26(30(36)25(24)2)14-15-28-33(5)19-18-29(38-40(8,9)10)32(3,4)27(33)17-20-35(28,34)7/h14,24-25,27-30H,15-23H2,1-13H3/t24-,25+,27+,28-,29-,30+,33+,34-,35-,36+/m1/s1
InChIKeyXKHSFOSRVMEQJH-RMBIJOBBSA-N
MW601.08 g/mol
LogP10.24
Rot. Bonds4

About trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 163000022) has the molecular formula C36H64O3Si2 and a molecular weight of 601.08 g/mol. Its IUPAC name is trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
PubChem CID163000022
Molecular FormulaC36H64O3Si2
Molecular Weight601.08 g/mol
Exact Mass600.44
IUPAC Nametrimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H64O3Si2/c1-24-16-21-36(31(37)39-41(11,12)13)23-22-34(6)26(30(36)25(24)2)14-15-28-33(5)19-18-29(38-40(8,9)10)32(3,4)27(33)17-20-35(28,34)7/h14,24-25,27-30H,15-23H2,1-13H3/t24-,25+,27+,28-,29-,30+,33+,34-,35-,36+/m1/s1
InChIKeyXKHSFOSRVMEQJH-RMBIJOBBSA-N
XLogP10.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate with MolForge

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Related Compounds

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3-Epioleanolic acid
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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
The IUPAC name of trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 163000022) is trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
The InChIKey is XKHSFOSRVMEQJH-RMBIJOBBSA-N. The full InChI is InChI=1S/C36H64O3Si2/c1-24-16-21-36(31(37)39-41(11,12)13)23-22-34(6)26(30(36)25(24)2)14-15-28-33(5)19-18-29(38-40(8,9)10)32(3,4)27(33)17-20-35(28,34)7/h14,24-25,27-30H,15-23H2,1-13H3/t24-,25+,27+,28-,29-,30+,33+,34-,35-,36+/m1/s1.
What are the key properties of trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 601.08 g/mol, XLogP of 10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 163000022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).