(Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid

C59H106O14Si3 — CID 46944329

IUPAC(Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid
SMILESCC[C@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](OCOC)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC)OC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H106O14Si3/c1-23-43(39-71-74(19,20)56(3,4)5)34-42(2)48(60)35-44(66-16)38-51(69-40-64-14)59(12,13)54(61)52(73-75(21,22)57(6,7)8)49(67-17)36-45(37-50(68-18)53(55(62)63)70-41-65-15)72-76(58(9,10)11,46-30-26-24-27-31-46)47-32-28-25-29-33-47/h24-34,43-45,48-54,60-61H,23,35-41H2,1-22H3,(H,62,63)/b42-34-/t43-,44-,45-,48+,49-,50-,51+,52-,53+,54-/m1/s1
InChIKeyZTKDQFWUGYMTEC-PUQCZTIOSA-N
MW1123.74 g/mol
LogP10.73
Rot. Bonds35

About (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid

(Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid (PubChem CID 46944329) has the molecular formula C59H106O14Si3 and a molecular weight of 1123.74 g/mol. Its IUPAC name is (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid.

Molecular Properties

Compound Name(Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid
PubChem CID46944329
Molecular FormulaC59H106O14Si3
Molecular Weight1123.74 g/mol
Exact Mass1122.69
IUPAC Name(Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid
SMILESCC[C@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](OCOC)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC)OC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H106O14Si3/c1-23-43(39-71-74(19,20)56(3,4)5)34-42(2)48(60)35-44(66-16)38-51(69-40-64-14)59(12,13)54(61)52(73-75(21,22)57(6,7)8)49(67-17)36-45(37-50(68-18)53(55(62)63)70-41-65-15)72-76(58(9,10)11,46-30-26-24-27-31-46)47-32-28-25-29-33-47/h24-34,43-45,48-54,60-61H,23,35-41H2,1-22H3,(H,62,63)/b42-34-/t43-,44-,45-,48+,49-,50-,51+,52-,53+,54-/m1/s1
InChIKeyZTKDQFWUGYMTEC-PUQCZTIOSA-N
XLogP10.73
TPSA170.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.74
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid?
The IUPAC name of (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid (CID 46944329) is (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid.
What is the SMILES notation for (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid?
The canonical SMILES for (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid is CC[C@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](OCOC)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC)OC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid?
The InChIKey is ZTKDQFWUGYMTEC-PUQCZTIOSA-N. The full InChI is InChI=1S/C59H106O14Si3/c1-23-43(39-71-74(19,20)56(3,4)5)34-42(2)48(60)35-44(66-16)38-51(69-40-64-14)59(12,13)54(61)52(73-75(21,22)57(6,7)8)49(67-17)36-45(37-50(68-18)53(55(62)63)70-41-65-15)72-76(58(9,10)11,46-30-26-24-27-31-46)47-32-28-25-29-33-47/h24-34,43-45,48-54,60-61H,23,35-41H2,1-22H3,(H,62,63)/b42-34-/t43-,44-,45-,48+,49-,50-,51+,52-,53+,54-/m1/s1.
What are the key properties of (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid?
(Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid has a molecular weight of 1123.74 g/mol, XLogP of 10.73, 35 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid is sourced from PubChem (CID 46944329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).