(3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid

C60H80O9Si — CID 11457364

IUPAC(3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid
SMILESCC(C)(C)[Si](OCCCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C60H80O9Si/c1-60(2,3)70(52-38-26-17-27-39-52,53-40-28-18-29-41-53)67-42-30-13-11-9-7-5-4-6-8-10-12-25-37-51(43-55(62)63)68-59-58(66-47-50-35-23-16-24-36-50)57(65-46-49-33-21-15-22-34-49)56(54(44-61)69-59)64-45-48-31-19-14-20-32-48/h14-24,26-29,31-36,38-41,51,54,56-59,61H,4-13,25,30,37,42-47H2,1-3H3,(H,62,63)/t51-,54-,56-,57+,58-,59-/m1/s1
InChIKeyCREZPRSKUKKVBQ-LAUJTGTKSA-N
MW973.38 g/mol
LogP11.97
Rot. Bonds32

About (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid

(3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid (PubChem CID 11457364) has the molecular formula C60H80O9Si and a molecular weight of 973.38 g/mol. Its IUPAC name is (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid.

Molecular Properties

Compound Name(3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid
PubChem CID11457364
Molecular FormulaC60H80O9Si
Molecular Weight973.38 g/mol
Exact Mass972.56
IUPAC Name(3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid
SMILESCC(C)(C)[Si](OCCCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C60H80O9Si/c1-60(2,3)70(52-38-26-17-27-39-52,53-40-28-18-29-41-53)67-42-30-13-11-9-7-5-4-6-8-10-12-25-37-51(43-55(62)63)68-59-58(66-47-50-35-23-16-24-36-50)57(65-46-49-33-21-15-22-34-49)56(54(44-61)69-59)64-45-48-31-19-14-20-32-48/h14-24,26-29,31-36,38-41,51,54,56-59,61H,4-13,25,30,37,42-47H2,1-3H3,(H,62,63)/t51-,54-,56-,57+,58-,59-/m1/s1
InChIKeyCREZPRSKUKKVBQ-LAUJTGTKSA-N
XLogP11.97
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.38
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid with MolForge

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Related Compounds

methyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate
CID 44512548
[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 44604637
[(2R,3R,4S,5R,6R)-6-[(2R)-pentan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 139492016
(3R,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-ol
CID 164669991
(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-1-ol
CID 23242968
(2S,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 171124593
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
tert-butyl-dimethyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutoxy]silane
CID 178166627
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
CID 166561326
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092

Frequently Asked Questions

What is the IUPAC name of (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid?
The IUPAC name of (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid (CID 11457364) is (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid.
What is the SMILES notation for (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid?
The canonical SMILES for (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid is CC(C)(C)[Si](OCCCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid?
The InChIKey is CREZPRSKUKKVBQ-LAUJTGTKSA-N. The full InChI is InChI=1S/C60H80O9Si/c1-60(2,3)70(52-38-26-17-27-39-52,53-40-28-18-29-41-53)67-42-30-13-11-9-7-5-4-6-8-10-12-25-37-51(43-55(62)63)68-59-58(66-47-50-35-23-16-24-36-50)57(65-46-49-33-21-15-22-34-49)56(54(44-61)69-59)64-45-48-31-19-14-20-32-48/h14-24,26-29,31-36,38-41,51,54,56-59,61H,4-13,25,30,37,42-47H2,1-3H3,(H,62,63)/t51-,54-,56-,57+,58-,59-/m1/s1.
What are the key properties of (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid?
(3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid has a molecular weight of 973.38 g/mol, XLogP of 11.97, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyheptadecanoic acid is sourced from PubChem (CID 11457364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).