(2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol

C53H90O9Si2 — CID 11320540

IUPAC(2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol
SMILESCOc1ccc(COC[C@H](C)CC[C@H]2O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)cc1
InChIInChI=1S/C53H90O9Si2/c1-33(30-57-31-35-17-20-37(56-11)21-18-35)16-23-42-34(2)45-43(60-42)29-41-39-22-19-36-28-38(24-26-52(36,9)40(39)25-27-53(41,45)10)59-49-47(55)48(62-64(14,15)51(6,7)8)46(54)44(61-49)32-58-63(12,13)50(3,4)5/h17-21,33-34,38-49,54-55H,16,22-32H2,1-15H3/t33-,34-,38+,39-,40+,41+,42-,43+,44-,45+,46-,47-,48+,49-,52+,53+/m1/s1
InChIKeyOKIPIHVSNJHSNB-SFIXCOHESA-N
MW927.47 g/mol
LogP11.46
Rot. Bonds15

About (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol

(2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol (PubChem CID 11320540) has the molecular formula C53H90O9Si2 and a molecular weight of 927.47 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol
PubChem CID11320540
Molecular FormulaC53H90O9Si2
Molecular Weight927.47 g/mol
Exact Mass926.61
IUPAC Name(2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol
SMILESCOc1ccc(COC[C@H](C)CC[C@H]2O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)cc1
InChIInChI=1S/C53H90O9Si2/c1-33(30-57-31-35-17-20-37(56-11)21-18-35)16-23-42-34(2)45-43(60-42)29-41-39-22-19-36-28-38(24-26-52(36,9)40(39)25-27-53(41,45)10)59-49-47(55)48(62-64(14,15)51(6,7)8)46(54)44(61-49)32-58-63(12,13)50(3,4)5/h17-21,33-34,38-49,54-55H,16,22-32H2,1-15H3/t33-,34-,38+,39-,40+,41+,42-,43+,44-,45+,46-,47-,48+,49-,52+,53+/m1/s1
InChIKeyOKIPIHVSNJHSNB-SFIXCOHESA-N
XLogP11.46
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.47
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 11491840
(2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163036920
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 132514615
[3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate
CID 72964822
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-(4-amino-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 67840175
[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] propanoate
CID 141078229
(6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol
CID 44631367
(2S,3R,4S,5S,6R)-2-[[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163028309
[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
CID 70676010
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 174188523
2-(hydroxymethyl)-6-[4-[6-hydroxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 73199171
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 132523236

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol (CID 11320540) is (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol is COc1ccc(COC[C@H](C)CC[C@H]2O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)cc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol?
The InChIKey is OKIPIHVSNJHSNB-SFIXCOHESA-N. The full InChI is InChI=1S/C53H90O9Si2/c1-33(30-57-31-35-17-20-37(56-11)21-18-35)16-23-42-34(2)45-43(60-42)29-41-39-22-19-36-28-38(24-26-52(36,9)40(39)25-27-53(41,45)10)59-49-47(55)48(62-64(14,15)51(6,7)8)46(54)44(61-49)32-58-63(12,13)50(3,4)5/h17-21,33-34,38-49,54-55H,16,22-32H2,1-15H3/t33-,34-,38+,39-,40+,41+,42-,43+,44-,45+,46-,47-,48+,49-,52+,53+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol?
(2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol has a molecular weight of 927.47 g/mol, XLogP of 11.46, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxane-3,5-diol is sourced from PubChem (CID 11320540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).