(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C46H80O27 — CID 118042165

IUPAC(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC[C@@H]1OC(CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](COC)[C@@H](O)C2O)[C@@H](COC[C@H]2OC(COC(C)=O)[C@@H](O)[C@@H](O)C2COC[C@@H]2OC(C(=O)O)[C@@H](COC[C@@H]3OC(COC)[C@@H](OC)[C@@H](O)C3O)[C@@H](O)C2O)C1O
InChIInChI=1S/C46H80O27/c1-6-26-35(50)22(21(27(7-47)69-26)10-64-16-30-39(54)36(51)23(9-61-3)28(8-48)70-30)11-65-15-29-24(37(52)41(56)33(71-29)19-68-20(2)49)12-66-18-32-40(55)38(53)25(44(73-32)46(59)60)13-67-17-31-42(57)43(58)45(63-5)34(72-31)14-62-4/h21-45,47-48,50-58H,6-19H2,1-5H3,(H,59,60)/t21-,22+,23+,24?,25-,26-,27?,28?,29+,30-,31-,32-,33?,34?,35?,36+,37-,38+,39?,40?,41+,42?,43-,44?,45+/m0/s1
InChIKeyXOBCXNZVXYAQDO-ZMGGVLLSSA-N
MW1065.12 g/mol
LogP-6.43
Rot. Bonds27

About (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 118042165) has the molecular formula C46H80O27 and a molecular weight of 1065.12 g/mol. Its IUPAC name is (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID118042165
Molecular FormulaC46H80O27
Molecular Weight1065.12 g/mol
Exact Mass1064.49
IUPAC Name(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC[C@@H]1OC(CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](COC)[C@@H](O)C2O)[C@@H](COC[C@H]2OC(COC(C)=O)[C@@H](O)[C@@H](O)C2COC[C@@H]2OC(C(=O)O)[C@@H](COC[C@@H]3OC(COC)[C@@H](OC)[C@@H](O)C3O)[C@@H](O)C2O)C1O
InChIInChI=1S/C46H80O27/c1-6-26-35(50)22(21(27(7-47)69-26)10-64-16-30-39(54)36(51)23(9-61-3)28(8-48)70-30)11-65-15-29-24(37(52)41(56)33(71-29)19-68-20(2)49)12-66-18-32-40(55)38(53)25(44(73-32)46(59)60)13-67-17-31-42(57)43(58)45(63-5)34(72-31)14-62-4/h21-45,47-48,50-58H,6-19H2,1-5H3,(H,59,60)/t21-,22+,23+,24?,25-,26-,27?,28?,29+,30-,31-,32-,33?,34?,35?,36+,37-,38+,39?,40?,41+,42?,43-,44?,45+/m0/s1
InChIKeyXOBCXNZVXYAQDO-ZMGGVLLSSA-N
XLogP-6.43
TPSA396.89 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.12
LogP ≤ 5-6.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Analyze (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 118042165) is (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CC[C@@H]1OC(CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](COC)[C@@H](O)C2O)[C@@H](COC[C@H]2OC(COC(C)=O)[C@@H](O)[C@@H](O)C2COC[C@@H]2OC(C(=O)O)[C@@H](COC[C@@H]3OC(COC)[C@@H](OC)[C@@H](O)C3O)[C@@H](O)C2O)C1O.
What is the InChIKey of (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is XOBCXNZVXYAQDO-ZMGGVLLSSA-N. The full InChI is InChI=1S/C46H80O27/c1-6-26-35(50)22(21(27(7-47)69-26)10-64-16-30-39(54)36(51)23(9-61-3)28(8-48)70-30)11-65-15-29-24(37(52)41(56)33(71-29)19-68-20(2)49)12-66-18-32-40(55)38(53)25(44(73-32)46(59)60)13-67-17-31-42(57)43(58)45(63-5)34(72-31)14-62-4/h21-45,47-48,50-58H,6-19H2,1-5H3,(H,59,60)/t21-,22+,23+,24?,25-,26-,27?,28?,29+,30-,31-,32-,33?,34?,35?,36+,37-,38+,39?,40?,41+,42?,43-,44?,45+/m0/s1.
What are the key properties of (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1065.12 g/mol, XLogP of -6.43, 27 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118042165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).