(Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione

C65H113NO15Si3 — CID 42624936

IUPAC(Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione
SMILESCC[C@H](/C=C(/C)[C@H](C[C@H](C[C@H](O)C(C)(C)C(=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)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C)OC)OC)OCc1ccc(OC)cc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C65H113NO15Si3/c1-25-46(42-79-82(19,20)62(3,4)5)35-45(2)53(76-41-48-31-33-50(72-15)34-32-48)37-51(73-16)40-56(67)65(12,13)59(68)57(81-84(23,24)64(9,10)11)54(74-17)38-52(80-83(21,22)63(6,7)8)39-55(75-18)58(78-44-71-14)60(69)66-49(43-77-61(66)70)36-47-29-27-26-28-30-47/h26-35,46,49,51-58,67H,25,36-44H2,1-24H3/b45-35-/t46-,49+,51-,52-,53+,54-,55-,56+,57-,58+/m1/s1
InChIKeyBHAKYCZFDBXLPM-FUJJOLDLSA-N
MW1232.87 g/mol
LogP13.50
Rot. Bonds36

About (Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione

(Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione (PubChem CID 42624936) has the molecular formula C65H113NO15Si3 and a molecular weight of 1232.87 g/mol. Its IUPAC name is (Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione.

Molecular Properties

Compound Name(Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione
PubChem CID42624936
Molecular FormulaC65H113NO15Si3
Molecular Weight1232.87 g/mol
Exact Mass1231.74
IUPAC Name(Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione
SMILESCC[C@H](/C=C(/C)[C@H](C[C@H](C[C@H](O)C(C)(C)C(=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)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C)OC)OC)OCc1ccc(OC)cc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C65H113NO15Si3/c1-25-46(42-79-82(19,20)62(3,4)5)35-45(2)53(76-41-48-31-33-50(72-15)34-32-48)37-51(73-16)40-56(67)65(12,13)59(68)57(81-84(23,24)64(9,10)11)54(74-17)38-52(80-83(21,22)63(6,7)8)39-55(75-18)58(78-44-71-14)60(69)66-49(43-77-61(66)70)36-47-29-27-26-28-30-47/h26-35,46,49,51-58,67H,25,36-44H2,1-24H3/b45-35-/t46-,49+,51-,52-,53+,54-,55-,56+,57-,58+/m1/s1
InChIKeyBHAKYCZFDBXLPM-FUJJOLDLSA-N
XLogP13.50
TPSA176.21 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.87
LogP ≤ 513.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione?
The IUPAC name of (Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione (CID 42624936) is (Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione.
What is the SMILES notation for (Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione?
The canonical SMILES for (Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione is CC[C@H](/C=C(/C)[C@H](C[C@H](C[C@H](O)C(C)(C)C(=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)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C)OC)OC)OCc1ccc(OC)cc1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione?
The InChIKey is BHAKYCZFDBXLPM-FUJJOLDLSA-N. The full InChI is InChI=1S/C65H113NO15Si3/c1-25-46(42-79-82(19,20)62(3,4)5)35-45(2)53(76-41-48-31-33-50(72-15)34-32-48)37-51(73-16)40-56(67)65(12,13)59(68)57(81-84(23,24)64(9,10)11)54(74-17)38-52(80-83(21,22)63(6,7)8)39-55(75-18)58(78-44-71-14)60(69)66-49(43-77-61(66)70)36-47-29-27-26-28-30-47/h26-35,46,49,51-58,67H,25,36-44H2,1-24H3/b45-35-/t46-,49+,51-,52-,53+,54-,55-,56+,57-,58+/m1/s1.
What are the key properties of (Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione?
(Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione has a molecular weight of 1232.87 g/mol, XLogP of 13.50, 36 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R,5S,7R,8R,11S,13S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9-dione is sourced from PubChem (CID 42624936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).