(2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C40H74O31 — CID 172642670

IUPAC(2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCC1O[C@@H](O[C@H]2C(O)C(O)[C@H](OC)O[C@H]2CO)C(O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2OC(CO)[C@@H](OC)[C@H](O)C2O)C(O)C1O.C[C@H]1OC(CO)[C@H](O)[C@H](O)C1O.OCC1O[C@H](O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H48O20.C7H14O5.C6H12O6/c1-4-8-21(14(33)18(37)25(41-8)46-22-10(6-29)42-24(40-3)16(35)13(22)32)45-27-19(38)15(34)23(11(7-30)44-27)47-26-17(36)12(31)20(39-2)9(5-28)43-26;1-3-5(9)7(11)6(10)4(2-8)12-3;7-1-2-3(8)4(9)5(10)6(11)12-2/h8-38H,4-7H2,1-3H3;3-11H,2H2,1H3;2-11H,1H2/t8?,9?,10-,11-,12+,13?,14+,15?,16?,17?,18?,19?,20+,21+,22+,23+,24+,25-,26-,27-;3-,4?,5?,6+,7-;2?,3-,4-,5?,6-/m010/s1
InChIKeyCXBAVTHBIGINMP-PCLGQWBCSA-N
MW1051.00 g/mol
LogP-12.40
Rot. Bonds14

About (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 172642670) has the molecular formula C40H74O31 and a molecular weight of 1051.00 g/mol. Its IUPAC name is (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID172642670
Molecular FormulaC40H74O31
Molecular Weight1051.00 g/mol
Exact Mass1050.42
IUPAC Name(2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCC1O[C@@H](O[C@H]2C(O)C(O)[C@H](OC)O[C@H]2CO)C(O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2OC(CO)[C@@H](OC)[C@H](O)C2O)C(O)C1O.C[C@H]1OC(CO)[C@H](O)[C@H](O)C1O.OCC1O[C@H](O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H48O20.C7H14O5.C6H12O6/c1-4-8-21(14(33)18(37)25(41-8)46-22-10(6-29)42-24(40-3)16(35)13(22)32)45-27-19(38)15(34)23(11(7-30)44-27)47-26-17(36)12(31)20(39-2)9(5-28)43-26;1-3-5(9)7(11)6(10)4(2-8)12-3;7-1-2-3(8)4(9)5(10)6(11)12-2/h8-38H,4-7H2,1-3H3;3-11H,2H2,1H3;2-11H,1H2/t8?,9?,10-,11-,12+,13?,14+,15?,16?,17?,18?,19?,20+,21+,22+,23+,24+,25-,26-,27-;3-,4?,5?,6+,7-;2?,3-,4-,5?,6-/m010/s1
InChIKeyCXBAVTHBIGINMP-PCLGQWBCSA-N
XLogP-12.40
TPSA506.13 Ų
H-Bond Donors20
H-Bond Acceptors31
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.00
LogP ≤ 5-12.40
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1031

Analyze (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 172642670) is (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is CCC1O[C@@H](O[C@H]2C(O)C(O)[C@H](OC)O[C@H]2CO)C(O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2OC(CO)[C@@H](OC)[C@H](O)C2O)C(O)C1O.C[C@H]1OC(CO)[C@H](O)[C@H](O)C1O.OCC1O[C@H](O)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is CXBAVTHBIGINMP-PCLGQWBCSA-N. The full InChI is InChI=1S/C27H48O20.C7H14O5.C6H12O6/c1-4-8-21(14(33)18(37)25(41-8)46-22-10(6-29)42-24(40-3)16(35)13(22)32)45-27-19(38)15(34)23(11(7-30)44-27)47-26-17(36)12(31)20(39-2)9(5-28)43-26;1-3-5(9)7(11)6(10)4(2-8)12-3;7-1-2-3(8)4(9)5(10)6(11)12-2/h8-38H,4-7H2,1-3H3;3-11H,2H2,1H3;2-11H,1H2/t8?,9?,10-,11-,12+,13?,14+,15?,16?,17?,18?,19?,20+,21+,22+,23+,24+,25-,26-,27-;3-,4?,5?,6+,7-;2?,3-,4-,5?,6-/m010/s1.
What are the key properties of (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 1051.00 g/mol, XLogP of -12.40, 14 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-[(2S,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyloxane-3,4-diol;(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 172642670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).