(2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C43H78O24 — CID 158533342

IUPAC(2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC[C@@H]1OC(C(=O)O)[C@@H](COC[C@@H]2OC(CO)[C@@H](O)[C@@H](CC)C2O)[C@@H](O)C1O.COC[C@@H]1C(CO)O[C@@H](COC[C@H]2C(C)O[C@@H](CO)C(O)[C@H]2O)C(O)[C@@H]1COC[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C25H46O14.C18H32O10/c1-11-13(22(30)23(31)17(5-27)37-11)7-35-9-18-21(29)15(14(6-34-3)16(4-26)39-18)8-36-10-19-24(32)25(33)20(28)12(2)38-19;1-3-8-13(20)11(5-19)27-12(14(8)21)7-26-6-9-15(22)16(23)10(4-2)28-17(9)18(24)25/h11-33H,4-10H2,1-3H3;8-17,19-23H,3-7H2,1-2H3,(H,24,25)/t11?,12?,13-,14-,15+,16?,17-,18-,19-,20+,21?,22-,23?,24?,25-;8-,9+,10+,11?,12+,13+,14?,15-,16?,17?/m01/s1
InChIKeyHNQKHQZVGGHMGN-HCYRPBKDSA-N
MW979.07 g/mol
LogP-5.88
Rot. Bonds20

About (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 158533342) has the molecular formula C43H78O24 and a molecular weight of 979.07 g/mol. Its IUPAC name is (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID158533342
Molecular FormulaC43H78O24
Molecular Weight979.07 g/mol
Exact Mass978.49
IUPAC Name(2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC[C@@H]1OC(C(=O)O)[C@@H](COC[C@@H]2OC(CO)[C@@H](O)[C@@H](CC)C2O)[C@@H](O)C1O.COC[C@@H]1C(CO)O[C@@H](COC[C@H]2C(C)O[C@@H](CO)C(O)[C@H]2O)C(O)[C@@H]1COC[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C25H46O14.C18H32O10/c1-11-13(22(30)23(31)17(5-27)37-11)7-35-9-18-21(29)15(14(6-34-3)16(4-26)39-18)8-36-10-19-24(32)25(33)20(28)12(2)38-19;1-3-8-13(20)11(5-19)27-12(14(8)21)7-26-6-9-15(22)16(23)10(4-2)28-17(9)18(24)25/h11-33H,4-10H2,1-3H3;8-17,19-23H,3-7H2,1-2H3,(H,24,25)/t11?,12?,13-,14-,15+,16?,17-,18-,19-,20+,21?,22-,23?,24?,25-;8-,9+,10+,11?,12+,13+,14?,15-,16?,17?/m01/s1
InChIKeyHNQKHQZVGGHMGN-HCYRPBKDSA-N
XLogP-5.88
TPSA383.36 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.07
LogP ≤ 5-5.88
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Analyze (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 158533342) is (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CC[C@@H]1OC(C(=O)O)[C@@H](COC[C@@H]2OC(CO)[C@@H](O)[C@@H](CC)C2O)[C@@H](O)C1O.COC[C@@H]1C(CO)O[C@@H](COC[C@H]2C(C)O[C@@H](CO)C(O)[C@H]2O)C(O)[C@@H]1COC[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is HNQKHQZVGGHMGN-HCYRPBKDSA-N. The full InChI is InChI=1S/C25H46O14.C18H32O10/c1-11-13(22(30)23(31)17(5-27)37-11)7-35-9-18-21(29)15(14(6-34-3)16(4-26)39-18)8-36-10-19-24(32)25(33)20(28)12(2)38-19;1-3-8-13(20)11(5-19)27-12(14(8)21)7-26-6-9-15(22)16(23)10(4-2)28-17(9)18(24)25/h11-33H,4-10H2,1-3H3;8-17,19-23H,3-7H2,1-2H3,(H,24,25)/t11?,12?,13-,14-,15+,16?,17-,18-,19-,20+,21?,22-,23?,24?,25-;8-,9+,10+,11?,12+,13+,14?,15-,16?,17?/m01/s1.
What are the key properties of (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 979.07 g/mol, XLogP of -5.88, 20 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-[[(2S,4S,5R)-2-[[(3R,4S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-yl]methoxymethyl]-6-methyloxane-3,4,5-triol;(3S,4R,6S)-6-ethyl-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158533342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).