(2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol — IUPAC name, SMILES, InChIKey & properties

Name: (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118477044) has the molecular formula C40H70O27 and a molecular weight of 982.97 g/mol. Its IUPAC name is (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name	(2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	118477044
Molecular Formula	C40H70O27
Molecular Weight	982.97 g/mol
Exact Mass	982.41
IUPAC Name	(2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	C[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO[C@H]4OC(CO)[C@@H](O)C(O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)C(O)C4O[C@@H]4OC(CO)[C@@H](O)C(O)[C@@H]4C)C3O)C(O)[C@@H]2C)C(O)[C@@H]1C
InChI	InChI=1S/C40H70O27/c1-11-14(4)58-18(8-44)32(22(11)47)64-37-13(3)23(48)33(19(9-45)62-37)65-39-31(56)34(27(52)20(63-39)10-57-38-30(55)28(53)25(50)16(6-42)60-38)66-40-35(29(54)26(51)17(7-43)61-40)67-36-12(2)21(46)24(49)15(5-41)59-36/h11-56H,5-10H2,1-4H3/t11-,12+,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-/m1/s1
InChIKey	ANYMLFDILJVGFM-KGAOQQIYSA-N
XLogP	-9.20
TPSA	425.21 Å²
H-Bond Donors	16
H-Bond Acceptors	27
Rotatable Bonds	16
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.97
LogP ≤ 5	-9.20
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Analyze (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118477044) is (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO[C@H]4OC(CO)[C@@H](O)C(O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)C(O)C4O[C@@H]4OC(CO)[C@@H](O)C(O)[C@@H]4C)C3O)C(O)[C@@H]2C)C(O)[C@@H]1C.

What is the InChIKey of (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ANYMLFDILJVGFM-KGAOQQIYSA-N. The full InChI is InChI=1S/C40H70O27/c1-11-14(4)58-18(8-44)32(22(11)47)64-37-13(3)23(48)33(19(9-45)62-37)65-39-31(56)34(27(52)20(63-39)10-57-38-30(55)28(53)25(50)16(6-42)60-38)66-40-35(29(54)26(51)17(7-43)61-40)67-36-12(2)21(46)24(49)15(5-41)59-36/h11-56H,5-10H2,1-4H3/t11-,12+,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-/m1/s1.

What are the key properties of (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

Where does this data come from?

All data for (2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118477044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).