[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3S,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-3,4,5-trihydroxyoxan-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

Name: [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3S,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-3,4,5-trihydroxyoxan-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C53H89N3O37 — CID 118463586

IUPAC[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3S,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-3,4,5-trihydroxyoxan-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

SMILESCC(=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]2O)OC(CO)[C@@H](O)[C@@H]1O

InChIInChI=1S/C53H89N3O37/c1-15-20(67)6-53(81-14-63,92-42(15)31(69)21(68)7-57)93-46-34(72)23(9-59)83-51(41(46)79)90-45-26(12-62)86-49(30(37(45)75)56-19(5)66)91-47-39(77)32(70)22(8-58)84-52(47)80-13-27-33(71)38(76)40(78)50(87-27)89-44-25(11-61)85-48(29(36(44)74)55-18(4)65)88-43-24(10-60)82-16(2)28(35(43)73)54-17(3)64/h14-16,20-52,57-62,67-79H,6-13H2,1-5H3,(H,54,64)(H,55,65)(H,56,66)/t15-,16+,20-,21?,22?,23?,24?,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+/m1/s1

InChIKeyWUPPBHQIYCBULI-VNVINUBTSA-N

MW1360.28 g/mol

LogP-14.25

Rot. Bonds26

About [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3S,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-3,4,5-trihydroxyoxan-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-[[(3S,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-3,4,5-trihydroxyoxan-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 118463586) has the molecular formula C53H89N3O37 and a molecular weight of 1360.28 g/mol. Its IUPAC name is [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3S,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-3,4,5-trihydroxyoxan-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-[[(3S,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-3,4,5-trihydroxyoxan-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	118463586
Molecular Formula	C53H89N3O37
Molecular Weight	1360.28 g/mol
Exact Mass	1359.52
IUPAC Name	[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3S,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-3,4,5-trihydroxyoxan-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]2O)OC(CO)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C53H89N3O37/c1-15-20(67)6-53(81-14-63,92-42(15)31(69)21(68)7-57)93-46-34(72)23(9-59)83-51(41(46)79)90-45-26(12-62)86-49(30(37(45)75)56-19(5)66)91-47-39(77)32(70)22(8-58)84-52(47)80-13-27-33(71)38(76)40(78)50(87-27)89-44-25(11-61)85-48(29(36(44)74)55-18(4)65)88-43-24(10-60)82-16(2)28(35(43)73)54-17(3)64/h14-16,20-52,57-62,67-79H,6-13H2,1-5H3,(H,54,64)(H,55,65)(H,56,66)/t15-,16+,20-,21?,22?,23?,24?,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+/m1/s1
InChIKey	WUPPBHQIYCBULI-VNVINUBTSA-N
XLogP	-14.25
TPSA	617.96 Å²
H-Bond Donors	22
H-Bond Acceptors	37
Rotatable Bonds	26
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.28
LogP ≤ 5	-14.25
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	37

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-[[(3S,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-3,4,5-trihydroxyoxan-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-[[(3S,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-3,4,5-trihydroxyoxan-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-[[(3S,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-3,4,5-trihydroxyoxan-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 118463586) is [(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3S,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-3,4,5-trihydroxyoxan-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-[[(3S,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-3,4,5-trihydroxyoxan-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-[[(3S,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-3,4,5-trihydroxyoxan-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]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-[[(3S,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-3,4,5-trihydroxyoxan-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 WUPPBHQIYCBULI-VNVINUBTSA-N. The full InChI is InChI=1S/C53H89N3O37/c1-15-20(67)6-53(81-14-63,92-42(15)31(69)21(68)7-57)93-46-34(72)23(9-59)83-51(41(46)79)90-45-26(12-62)86-49(30(37(45)75)56-19(5)66)91-47-39(77)32(70)22(8-58)84-52(47)80-13-27-33(71)38(76)40(78)50(87-27)89-44-25(11-61)85-48(29(36(44)74)55-18(4)65)88-43-24(10-60)82-16(2)28(35(43)73)54-17(3)64/h14-16,20-52,57-62,67-79H,6-13H2,1-5H3,(H,54,64)(H,55,65)(H,56,66)/t15-,16+,20-,21?,22?,23?,24?,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+/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-[[(3S,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-3,4,5-trihydroxyoxan-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-[[(3S,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-3,4,5-trihydroxyoxan-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 118463586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).