(2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid

C68H118NO61P — CID 91857139

IUPAC(2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid
SMILESN[C@H]1[C@@H](OC[C@H](O)[C@H]2O[C@H](OC3[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]5OP(=O)(O)O)O[C@H]([C@H](CO)O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4O[C@@H]4O[C@H](CO[C@H]5O[C@H]([C@@H](CO)O[C@H]6O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C68H118NO61P/c69-23-27(86)24(83)18(6-74)113-58(23)111-10-16(82)49-35(94)32(91)43(102)64(120-49)127-56-37(96)36(95)48(14(80)4-72)121-66(56)126-55-45(104)65(123-51-17(130-131(108,109)110)1-68(107,67(105)106)129-50(51)15(81)5-73)124-53(21(9-77)116-62-42(101)31(90)34(93)47(119-62)13(79)3-71)57(55)128-63-40(99)29(88)26(85)22(117-63)11-112-59-44(103)38(97)54(125-60-39(98)28(87)25(84)19(7-75)114-60)52(122-59)20(8-76)115-61-41(100)30(89)33(92)46(118-61)12(78)2-70/h12-66,70-104,107H,1-11,69H2,(H,105,106)(H2,108,109,110)/t12-,13+,14+,15-,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+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56?,57-,58+,59+,60+,61+,62+,63+,64-,65+,66-,68-/m1/s1
InChIKeySIPWMLVHLSJLSZ-XFEZFYRHSA-N
MW1956.61 g/mol
LogP-26.71
Rot. Bonds38

About (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid

(2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid (PubChem CID 91857139) has the molecular formula C68H118NO61P and a molecular weight of 1956.61 g/mol. Its IUPAC name is (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid
PubChem CID91857139
Molecular FormulaC68H118NO61P
Molecular Weight1956.61 g/mol
Exact Mass1955.59
IUPAC Name(2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid
SMILESN[C@H]1[C@@H](OC[C@H](O)[C@H]2O[C@H](OC3[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]5OP(=O)(O)O)O[C@H]([C@H](CO)O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4O[C@@H]4O[C@H](CO[C@H]5O[C@H]([C@@H](CO)O[C@H]6O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C68H118NO61P/c69-23-27(86)24(83)18(6-74)113-58(23)111-10-16(82)49-35(94)32(91)43(102)64(120-49)127-56-37(96)36(95)48(14(80)4-72)121-66(56)126-55-45(104)65(123-51-17(130-131(108,109)110)1-68(107,67(105)106)129-50(51)15(81)5-73)124-53(21(9-77)116-62-42(101)31(90)34(93)47(119-62)13(79)3-71)57(55)128-63-40(99)29(88)26(85)22(117-63)11-112-59-44(103)38(97)54(125-60-39(98)28(87)25(84)19(7-75)114-60)52(122-59)20(8-76)115-61-41(100)30(89)33(92)46(118-61)12(78)2-70/h12-66,70-104,107H,1-11,69H2,(H,105,106)(H2,108,109,110)/t12-,13+,14+,15-,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+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56?,57-,58+,59+,60+,61+,62+,63+,64-,65+,66-,68-/m1/s1
InChIKeySIPWMLVHLSJLSZ-XFEZFYRHSA-N
XLogP-26.71
TPSA1033.73 Ų
H-Bond Donors40
H-Bond Acceptors59
Rotatable Bonds38
Heavy Atoms131
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001956.61
LogP ≤ 5-26.71
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

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

Analyze (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid (CID 91857139) is (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid is N[C@H]1[C@@H](OC[C@H](O)[C@H]2O[C@H](OC3[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]5OP(=O)(O)O)O[C@H]([C@H](CO)O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4O[C@@H]4O[C@H](CO[C@H]5O[C@H]([C@@H](CO)O[C@H]6O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?
The InChIKey is SIPWMLVHLSJLSZ-XFEZFYRHSA-N. The full InChI is InChI=1S/C68H118NO61P/c69-23-27(86)24(83)18(6-74)113-58(23)111-10-16(82)49-35(94)32(91)43(102)64(120-49)127-56-37(96)36(95)48(14(80)4-72)121-66(56)126-55-45(104)65(123-51-17(130-131(108,109)110)1-68(107,67(105)106)129-50(51)15(81)5-73)124-53(21(9-77)116-62-42(101)31(90)34(93)47(119-62)13(79)3-71)57(55)128-63-40(99)29(88)26(85)22(117-63)11-112-59-44(103)38(97)54(125-60-39(98)28(87)25(84)19(7-75)114-60)52(122-59)20(8-76)115-61-41(100)30(89)33(92)46(118-61)12(78)2-70/h12-66,70-104,107H,1-11,69H2,(H,105,106)(H2,108,109,110)/t12-,13+,14+,15-,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+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56?,57-,58+,59+,60+,61+,62+,63+,64-,65+,66-,68-/m1/s1.
What are the key properties of (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?
(2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid has a molecular weight of 1956.61 g/mol, XLogP of -26.71, 38 rotatable bonds, 40 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-6-[(1R)-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid is sourced from PubChem (CID 91857139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).