[6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

C43H66O32 — CID 89270945

IUPAC[6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(OCC2OC(OC3C(O)C(CO)OC(OC4C(O)C(O)OC(COC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)[C@@H]2O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C43H66O32/c44-6-13-19(47)25(53)28(56)39(68-13)65-10-17-23(51)34(31(59)38(63)67-17)73-42-32(60)35(22(50)15(8-46)70-42)75-43-33(61)36(74-41-30(58)26(54)20(48)14(7-45)69-41)24(52)18(72-43)11-66-40-29(57)27(55)21(49)16(71-40)9-64-37(62)12-4-2-1-3-5-12/h1-5,13-36,38-61,63H,6-11H2/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,38?,39?,40?,41?,42?,43?/m1/s1
InChIKeyMARVORGVTDBVJN-FFEZTJQNSA-N
MW1094.97 g/mol
LogP-12.24
Rot. Bonds18

About [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

[6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (PubChem CID 89270945) has the molecular formula C43H66O32 and a molecular weight of 1094.97 g/mol. Its IUPAC name is [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID89270945
Molecular FormulaC43H66O32
Molecular Weight1094.97 g/mol
Exact Mass1094.35
IUPAC Name[6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(OCC2OC(OC3C(O)C(CO)OC(OC4C(O)C(O)OC(COC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)[C@@H]2O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C43H66O32/c44-6-13-19(47)25(53)28(56)39(68-13)65-10-17-23(51)34(31(59)38(63)67-17)73-42-32(60)35(22(50)15(8-46)70-42)75-43-33(61)36(74-41-30(58)26(54)20(48)14(7-45)69-41)24(52)18(72-43)11-66-40-29(57)27(55)21(49)16(71-40)9-64-37(62)12-4-2-1-3-5-12/h1-5,13-36,38-61,63H,6-11H2/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,38?,39?,40?,41?,42?,43?/m1/s1
InChIKeyMARVORGVTDBVJN-FFEZTJQNSA-N
XLogP-12.24
TPSA512.20 Ų
H-Bond Donors19
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.97
LogP ≤ 5-12.24
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1032

Analyze [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,6R)-4-[(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 3086532
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11457385
(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91847633
(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91855348
(3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 171125496
(3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 146015782
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91853873
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171126950
6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2,3,5-triol
CID 75040693
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 129320909
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91845566
(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 102035664

Frequently Asked Questions

What is the IUPAC name of [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (CID 89270945) is [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is O=C(OCC1OC(OCC2OC(OC3C(O)C(CO)OC(OC4C(O)C(O)OC(COC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)[C@@H]2O)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The InChIKey is MARVORGVTDBVJN-FFEZTJQNSA-N. The full InChI is InChI=1S/C43H66O32/c44-6-13-19(47)25(53)28(56)39(68-13)65-10-17-23(51)34(31(59)38(63)67-17)73-42-32(60)35(22(50)15(8-46)70-42)75-43-33(61)36(74-41-30(58)26(54)20(48)14(7-45)69-41)24(52)18(72-43)11-66-40-29(57)27(55)21(49)16(71-40)9-64-37(62)12-4-2-1-3-5-12/h1-5,13-36,38-61,63H,6-11H2/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,38?,39?,40?,41?,42?,43?/m1/s1.
What are the key properties of [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
[6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 1094.97 g/mol, XLogP of -12.24, 18 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 89270945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).