1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one

C36H64O19 — CID 70791633

IUPAC1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one
SMILESCC[C@@H]1OC(CO)[C@H](COC[C@@H]2OC(CO)[C@@H](COC[C@@H]3OC(CC(C)=O)[C@@H](COC[C@@H]4OC(C)[C@@H](COC)[C@@H](O)C4O)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O
InChIInChI=1S/C36H64O19/c1-5-22-33(44)31(42)20(24(7-37)53-22)11-51-15-28-36(47)32(43)21(25(8-38)55-28)12-50-14-27-35(46)30(41)19(23(54-27)6-16(2)39)10-49-13-26-34(45)29(40)18(9-48-4)17(3)52-26/h17-38,40-47H,5-15H2,1-4H3/t17?,18-,19-,20+,21-,22+,23?,24?,25?,26+,27+,28+,29-,30-,31-,32-,33?,34?,35?,36?/m1/s1
InChIKeyWKXVYVADCQBXAA-QSAJDHGZSA-N
MW800.89 g/mol
LogP-4.50
Rot. Bonds19

About 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one

1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one (PubChem CID 70791633) has the molecular formula C36H64O19 and a molecular weight of 800.89 g/mol. Its IUPAC name is 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one
PubChem CID70791633
Molecular FormulaC36H64O19
Molecular Weight800.89 g/mol
Exact Mass800.40
IUPAC Name1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one
SMILESCC[C@@H]1OC(CO)[C@H](COC[C@@H]2OC(CO)[C@@H](COC[C@@H]3OC(CC(C)=O)[C@@H](COC[C@@H]4OC(C)[C@@H](COC)[C@@H](O)C4O)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O
InChIInChI=1S/C36H64O19/c1-5-22-33(44)31(42)20(24(7-37)53-22)11-51-15-28-36(47)32(43)21(25(8-38)55-28)12-50-14-27-35(46)30(41)19(23(54-27)6-16(2)39)10-49-13-26-34(45)29(40)18(9-48-4)17(3)52-26/h17-38,40-47H,5-15H2,1-4H3/t17?,18-,19-,20+,21-,22+,23?,24?,25?,26+,27+,28+,29-,30-,31-,32-,33?,34?,35?,36?/m1/s1
InChIKeyWKXVYVADCQBXAA-QSAJDHGZSA-N
XLogP-4.50
TPSA293.21 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.89
LogP ≤ 5-4.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one with MolForge

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Related Compounds

(3R,4S,6S)-3-[[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 59859190
(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 90899019
(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 161244122
(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087463
sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate
CID 59690878
(3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 154612296
methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate
CID 58331187
(2R,4S,5S)-2-[[(3S,4S,6R)-6-[[(3S,4S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 122542967
2-[[6-[[6-[[6-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-propyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
CID 59515151
3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 59069030
3-amino-2-ethyl-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 58884401
N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide
CID 88902866

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one (CID 70791633) is 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one is CC[C@@H]1OC(CO)[C@H](COC[C@@H]2OC(CO)[C@@H](COC[C@@H]3OC(CC(C)=O)[C@@H](COC[C@@H]4OC(C)[C@@H](COC)[C@@H](O)C4O)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O.
What is the InChIKey of 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one?
The InChIKey is WKXVYVADCQBXAA-QSAJDHGZSA-N. The full InChI is InChI=1S/C36H64O19/c1-5-22-33(44)31(42)20(24(7-37)53-22)11-51-15-28-36(47)32(43)21(25(8-38)55-28)12-50-14-27-35(46)30(41)19(23(54-27)6-16(2)39)10-49-13-26-34(45)29(40)18(9-48-4)17(3)52-26/h17-38,40-47H,5-15H2,1-4H3/t17?,18-,19-,20+,21-,22+,23?,24?,25?,26+,27+,28+,29-,30-,31-,32-,33?,34?,35?,36?/m1/s1.
What are the key properties of 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one?
1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one has a molecular weight of 800.89 g/mol, XLogP of -4.50, 19 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 70791633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).