[(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate

C54H116O8Si4 — CID 11366656

IUPAC[(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)O[C@@](C)(CCC[C@](C)(CCC[C@](C)(CCOC(=O)C(C)(C)C)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)CCC[C@@](C)(CC[C@@H](O)C(C)(C)O)O[Si](CC)(CC)CC
InChIInChI=1S/C54H116O8Si4/c1-22-63(23-2,24-3)59-51(18,40-35-42-53(20,44-37-47(55)50(16,17)57)61-65(28-7,29-8)30-9)38-34-39-52(19,60-64(25-4,26-5)27-6)41-36-43-54(21,62-66(31-10,32-11)33-12)45-46-58-48(56)49(13,14)15/h47,55,57H,22-46H2,1-21H3/t47-,51+,52-,53+,54-/m1/s1
InChIKeyFQLHIJPRSFGEBP-XNSZXULDSA-N
MW1005.86 g/mol
LogP16.51
Rot. Bonds39

About [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate

[(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate (PubChem CID 11366656) has the molecular formula C54H116O8Si4 and a molecular weight of 1005.86 g/mol. Its IUPAC name is [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate
PubChem CID11366656
Molecular FormulaC54H116O8Si4
Molecular Weight1005.86 g/mol
Exact Mass1004.77
IUPAC Name[(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)O[C@@](C)(CCC[C@](C)(CCC[C@](C)(CCOC(=O)C(C)(C)C)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)CCC[C@@](C)(CC[C@@H](O)C(C)(C)O)O[Si](CC)(CC)CC
InChIInChI=1S/C54H116O8Si4/c1-22-63(23-2,24-3)59-51(18,40-35-42-53(20,44-37-47(55)50(16,17)57)61-65(28-7,29-8)30-9)38-34-39-52(19,60-64(25-4,26-5)27-6)41-36-43-54(21,62-66(31-10,32-11)33-12)45-46-58-48(56)49(13,14)15/h47,55,57H,22-46H2,1-21H3/t47-,51+,52-,53+,54-/m1/s1
InChIKeyFQLHIJPRSFGEBP-XNSZXULDSA-N
XLogP16.51
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.86
LogP ≤ 516.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate (CID 11366656) is [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate is CC[Si](CC)(CC)O[C@@](C)(CCC[C@](C)(CCC[C@](C)(CCOC(=O)C(C)(C)C)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)CCC[C@@](C)(CC[C@@H](O)C(C)(C)O)O[Si](CC)(CC)CC.
What is the InChIKey of [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate?
The InChIKey is FQLHIJPRSFGEBP-XNSZXULDSA-N. The full InChI is InChI=1S/C54H116O8Si4/c1-22-63(23-2,24-3)59-51(18,40-35-42-53(20,44-37-47(55)50(16,17)57)61-65(28-7,29-8)30-9)38-34-39-52(19,60-64(25-4,26-5)27-6)41-36-43-54(21,62-66(31-10,32-11)33-12)45-46-58-48(56)49(13,14)15/h47,55,57H,22-46H2,1-21H3/t47-,51+,52-,53+,54-/m1/s1.
What are the key properties of [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate?
[(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate has a molecular weight of 1005.86 g/mol, XLogP of 16.51, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R,11S,15S,18R)-18,19-dihydroxy-3,7,11,15,19-pentamethyl-3,7,11,15-tetrakis(triethylsilyloxy)icosyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11366656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).