[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate

[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate (PubChem CID 118476732) has the molecular formula C73H122N4O52 and a molecular weight of 1887.76 g/mol. Its IUPAC name is [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate.

Molecular Properties

Compound Name	[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate
PubChem CID	118476732
Molecular Formula	C73H122N4O52
Molecular Weight	1887.76 g/mol
Exact Mass	1886.70
IUPAC Name	[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate
SMILES	CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(OC=O)C[C@@H](O)[C@@H](C)C(C(O)C(O)CO)O3)C2O)[C@H](CO)O[C@H]1OC1[C@@H](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](C)C(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C73H122N4O52/c1-19-25(92)7-73(111-18-87,128-56(19)40(94)26(93)8-78)129-62-44(98)30(12-82)114-70(55(62)109)124-60-34(16-86)118-66(38(49(60)103)76-23(5)90)126-63-51(105)42(96)28(10-80)115-71(63)110-17-35-45(99)61(54(108)69(120-35)123-59-33(15-85)117-65(37(47(59)101)75-22(4)89)121-57-31(13-83)112-20(2)36(46(57)100)74-21(3)88)125-72-64(52(106)43(97)29(11-81)116-72)127-67-39(77-24(6)91)48(102)58(32(14-84)119-67)122-68-53(107)50(104)41(95)27(9-79)113-68/h18-20,25-72,78-86,92-109H,7-17H2,1-6H3,(H,74,88)(H,75,89)(H,76,90)(H,77,91)/t19-,20+,25-,26?,27?,28?,29?,30?,31?,32?,33?,34+,35?,36?,37?,38?,39?,40?,41+,42-,43-,44+,45-,46-,47-,48-,49?,50+,51+,52?,53?,54?,55?,56?,57-,58-,59-,60-,61+,62+,63?,64?,65+,66+,67+,68+,69+,70+,71+,72-,73+/m1/s1
InChIKey	LZKKFEPXBBRZJZ-BFDRAULJSA-N
XLogP	-20.63
TPSA	864.28 Å²
H-Bond Donors	31
H-Bond Acceptors	52
Rotatable Bonds	36
Heavy Atoms	129
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1887.76
LogP ≤ 5	-20.63
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate?

The IUPAC name of [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate (CID 118476732) is [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate.

What is the SMILES notation for [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate?

The canonical SMILES for [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate is CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(OC=O)C[C@@H](O)[C@@H](C)C(C(O)C(O)CO)O3)C2O)[C@H](CO)O[C@H]1OC1[C@@H](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](C)C(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate?

The InChIKey is LZKKFEPXBBRZJZ-BFDRAULJSA-N. The full InChI is InChI=1S/C73H122N4O52/c1-19-25(92)7-73(111-18-87,128-56(19)40(94)26(93)8-78)129-62-44(98)30(12-82)114-70(55(62)109)124-60-34(16-86)118-66(38(49(60)103)76-23(5)90)126-63-51(105)42(96)28(10-80)115-71(63)110-17-35-45(99)61(54(108)69(120-35)123-59-33(15-85)117-65(37(47(59)101)75-22(4)89)121-57-31(13-83)112-20(2)36(46(57)100)74-21(3)88)125-72-64(52(106)43(97)29(11-81)116-72)127-67-39(77-24(6)91)48(102)58(32(14-84)119-67)122-68-53(107)50(104)41(95)27(9-79)113-68/h18-20,25-72,78-86,92-109H,7-17H2,1-6H3,(H,74,88)(H,75,89)(H,76,90)(H,77,91)/t19-,20+,25-,26?,27?,28?,29?,30?,31?,32?,33?,34+,35?,36?,37?,38?,39?,40?,41+,42-,43-,44+,45-,46-,47-,48-,49?,50+,51+,52?,53?,54?,55?,56?,57-,58-,59-,60-,61+,62+,63?,64?,65+,66+,67+,68+,69+,70+,71+,72-,73+/m1/s1.

What are the key properties of [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate?

Where does this data come from?

All data for [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate is sourced from PubChem (CID 118476732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).