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

C39H72O4Si3 — CID 163045547

IUPACtrimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(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)(CO[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H72O4Si3/c1-34(2)22-24-39(33(40)43-46(13,14)15)25-23-37(5)28(29(39)26-34)16-17-31-35(3)20-19-32(42-45(10,11)12)36(4,27-41-44(7,8)9)30(35)18-21-38(31,37)6/h16,29-32H,17-27H2,1-15H3/t29-,30+,31+,32-,35-,36-,37+,38+,39-/m0/s1
InChIKeyHUKXXXJMJPMTML-VVMZJTOISA-N
MW689.26 g/mol
LogP11.22
Rot. Bonds7

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

trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163045547) has the molecular formula C39H72O4Si3 and a molecular weight of 689.26 g/mol. Its IUPAC name is trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID163045547
Molecular FormulaC39H72O4Si3
Molecular Weight689.26 g/mol
Exact Mass688.47
IUPAC Nametrimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(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)(CO[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H72O4Si3/c1-34(2)22-24-39(33(40)43-46(13,14)15)25-23-37(5)28(29(39)26-34)16-17-31-35(3)20-19-32(42-45(10,11)12)36(4,27-41-44(7,8)9)30(35)18-21-38(31,37)6/h16,29-32H,17-27H2,1-15H3/t29-,30+,31+,32-,35-,36-,37+,38+,39-/m0/s1
InChIKeyHUKXXXJMJPMTML-VVMZJTOISA-N
XLogP11.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.26
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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CID 3010929

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163045547) is trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(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)(CO[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is HUKXXXJMJPMTML-VVMZJTOISA-N. The full InChI is InChI=1S/C39H72O4Si3/c1-34(2)22-24-39(33(40)43-46(13,14)15)25-23-37(5)28(29(39)26-34)16-17-31-35(3)20-19-32(42-45(10,11)12)36(4,27-41-44(7,8)9)30(35)18-21-38(31,37)6/h16,29-32H,17-27H2,1-15H3/t29-,30+,31+,32-,35-,36-,37+,38+,39-/m0/s1.
What are the key properties of trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 689.26 g/mol, XLogP of 11.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163045547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).