(2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol

C29H52O25 — CID 66920827

IUPAC(2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H]1OC(C(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](O)(C2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C29H52O25/c30-1-6(35)21-15(42)18(45)24(52-21)28(49,23(48)8(37)3-32)29(25-17(44)13(40)11(38)9(4-33)50-25,26-19(46)16(43)22(53-26)7(36)2-31)54-27-20(47)14(41)12(39)10(5-34)51-27/h6-27,30-49H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23-,24?,25?,26?,27?,28+,29?/m1/s1
InChIKeyPALQCLHNDKOOJM-ZNMRVEKISA-N
MW800.71 g/mol
LogP-13.49
Rot. Bonds15

About (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol

(2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol (PubChem CID 66920827) has the molecular formula C29H52O25 and a molecular weight of 800.71 g/mol. Its IUPAC name is (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol
PubChem CID66920827
Molecular FormulaC29H52O25
Molecular Weight800.71 g/mol
Exact Mass800.28
IUPAC Name(2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H]1OC(C(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](O)(C2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C29H52O25/c30-1-6(35)21-15(42)18(45)24(52-21)28(49,23(48)8(37)3-32)29(25-17(44)13(40)11(38)9(4-33)50-25,26-19(46)16(43)22(53-26)7(36)2-31)54-27-20(47)14(41)12(39)10(5-34)51-27/h6-27,30-49H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23-,24?,25?,26?,27?,28+,29?/m1/s1
InChIKeyPALQCLHNDKOOJM-ZNMRVEKISA-N
XLogP-13.49
TPSA450.75 Ų
H-Bond Donors20
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.71
LogP ≤ 5-13.49
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1025

Analyze (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol (CID 66920827) is (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H]1OC(C(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](O)(C2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol?
The InChIKey is PALQCLHNDKOOJM-ZNMRVEKISA-N. The full InChI is InChI=1S/C29H52O25/c30-1-6(35)21-15(42)18(45)24(52-21)28(49,23(48)8(37)3-32)29(25-17(44)13(40)11(38)9(4-33)50-25,26-19(46)16(43)22(53-26)7(36)2-31)54-27-20(47)14(41)12(39)10(5-34)51-27/h6-27,30-49H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23-,24?,25?,26?,27?,28+,29?/m1/s1.
What are the key properties of (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol?
(2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol has a molecular weight of 800.71 g/mol, XLogP of -13.49, 15 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4,5-bis[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol is sourced from PubChem (CID 66920827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).