hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C28H42O29 — CID 72941563

IUPAChydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C(OCO)[C@H]1O[C@H](O[C@@H]2C(O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4C(=O)OCO)O[C@@H]3C(=O)OCO)O[C@@H]2C(=O)OCO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H42O29/c29-1-47-22(43)17-6(34)5(33)11(39)26(55-17)53-15-8(36)13(41)28(57-19(15)24(45)49-3-31)54-16-9(37)12(40)27(56-20(16)25(46)50-4-32)52-14-7(35)10(38)21(42)51-18(14)23(44)48-2-30/h5-21,26-42H,1-4H2/t5-,6+,7+,8?,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,26-,27-,28-/m0/s1
InChIKeyPGQMFCVZFGJVNB-GTFBUSGBSA-N
MW842.62 g/mol
LogP-11.75
Rot. Bonds14

About hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 72941563) has the molecular formula C28H42O29 and a molecular weight of 842.62 g/mol. Its IUPAC name is hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namehydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID72941563
Molecular FormulaC28H42O29
Molecular Weight842.62 g/mol
Exact Mass842.18
IUPAC Namehydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C(OCO)[C@H]1O[C@H](O[C@@H]2C(O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4C(=O)OCO)O[C@@H]3C(=O)OCO)O[C@@H]2C(=O)OCO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H42O29/c29-1-47-22(43)17-6(34)5(33)11(39)26(55-17)53-15-8(36)13(41)28(57-19(15)24(45)49-3-31)54-16-9(37)12(40)27(56-20(16)25(46)50-4-32)52-14-7(35)10(38)21(42)51-18(14)23(44)48-2-30/h5-21,26-42H,1-4H2/t5-,6+,7+,8?,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,26-,27-,28-/m0/s1
InChIKeyPGQMFCVZFGJVNB-GTFBUSGBSA-N
XLogP-11.75
TPSA453.03 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.62
LogP ≤ 5-11.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 72941563) is hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is O=C(OCO)[C@H]1O[C@H](O[C@@H]2C(O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4C(=O)OCO)O[C@@H]3C(=O)OCO)O[C@@H]2C(=O)OCO)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is PGQMFCVZFGJVNB-GTFBUSGBSA-N. The full InChI is InChI=1S/C28H42O29/c29-1-47-22(43)17-6(34)5(33)11(39)26(55-17)53-15-8(36)13(41)28(57-19(15)24(45)49-3-31)54-16-9(37)12(40)27(56-20(16)25(46)50-4-32)52-14-7(35)10(38)21(42)51-18(14)23(44)48-2-30/h5-21,26-42H,1-4H2/t5-,6+,7+,8?,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,26-,27-,28-/m0/s1.
What are the key properties of hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 842.62 g/mol, XLogP of -11.75, 14 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 72941563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).