[(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate

C53H88O34 — CID 72946832

About [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate

[(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate (PubChem CID 72946832) has the molecular formula C53H88O34 and a molecular weight of 1269.25 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate
• PubChem CID: 72946832
• Molecular Formula: C53H88O34
• Molecular Weight: 1269.25 g/mol
• Exact Mass: 1268.52
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate
• SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OC2[C@H](O[C@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5[C@@H](OC)O[C@H](C)[C@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@@H](C)[C@@H]3O[C@@H]3O[C@H](C)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C53H88O34/c1-11-14(2)45(70)81-38-20(8)76-49(35(68)40(38)83-47-33(66)28(61)24(57)17(5)73-47)85-43-30(63)26(59)22(12-54)78-52(43)84-41-36(69)50(77-21(9)39(41)82-48-34(67)32(65)37(19(7)75-48)80-46(71)15(3)16(4)56)86-44-31(64)27(60)23(13-55)79-53(44)87-42-29(62)25(58)18(6)74-51(42)72-10/h11,15-44,47-69H,12-13H2,1-10H3/b14-11+/t15-,16-,17+,18-,19-,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-,47+,48+,49+,50+,51+,52+,53+/m1/s1
• InChIKey: VVMWLCCEQPZTOL-RWKHETNESA-N
• XLogP: -8.40
• TPSA: 505.50 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.25
LogP ≤ 5	-8.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate (CID 72946832) is [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate is C/C=C(\C)C(=O)O[C@H]1[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OC2[C@H](O[C@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5[C@@H](OC)O[C@H](C)[C@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@@H](C)[C@@H]3O[C@@H]3O[C@H](C)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1C.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate?

The InChIKey is VVMWLCCEQPZTOL-RWKHETNESA-N. The full InChI is InChI=1S/C53H88O34/c1-11-14(2)45(70)81-38-20(8)76-49(35(68)40(38)83-47-33(66)28(61)24(57)17(5)73-47)85-43-30(63)26(59)22(12-54)78-52(43)84-41-36(69)50(77-21(9)39(41)82-48-34(67)32(65)37(19(7)75-48)80-46(71)15(3)16(4)56)86-44-31(64)27(60)23(13-55)79-53(44)87-42-29(62)25(58)18(6)74-51(42)72-10/h11,15-44,47-69H,12-13H2,1-10H3/b14-11+/t15-,16-,17+,18-,19-,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-,47+,48+,49+,50+,51+,52+,53+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate?

[(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate has a molecular weight of 1269.25 g/mol, XLogP of -8.40, 20 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 72946832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).