(2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H38O14 — CID 134866282

IUPAC(2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCO[C@@H]1OC(CC[C@@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H](O)C(C[C@@H]2OC(CO)[C@@H](O)C(O)C2O)C1O
InChIInChI=1S/C21H38O14/c1-32-21-14(25)7(4-10-16(27)20(31)18(29)12(6-23)34-10)13(24)8(35-21)2-3-9-15(26)19(30)17(28)11(5-22)33-9/h7-31H,2-6H2,1H3/t7?,8?,9-,10-,11?,12?,13-,14?,15?,16?,17+,18+,19?,20?,21+/m0/s1
InChIKeyYBLFZKMVGMJLCZ-IGWNLIDVSA-N
MW514.52 g/mol
LogP-5.45
Rot. Bonds8

About (2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134866282) has the molecular formula C21H38O14 and a molecular weight of 514.52 g/mol. Its IUPAC name is (2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134866282
Molecular FormulaC21H38O14
Molecular Weight514.52 g/mol
Exact Mass514.23
IUPAC Name(2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCO[C@@H]1OC(CC[C@@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H](O)C(C[C@@H]2OC(CO)[C@@H](O)C(O)C2O)C1O
InChIInChI=1S/C21H38O14/c1-32-21-14(25)7(4-10-16(27)20(31)18(29)12(6-23)34-10)13(24)8(35-21)2-3-9-15(26)19(30)17(28)11(5-22)33-9/h7-31H,2-6H2,1H3/t7?,8?,9-,10-,11?,12?,13-,14?,15?,16?,17+,18+,19?,20?,21+/m0/s1
InChIKeyYBLFZKMVGMJLCZ-IGWNLIDVSA-N
XLogP-5.45
TPSA239.22 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 5-5.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134866282) is (2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@@H]1OC(CC[C@@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H](O)C(C[C@@H]2OC(CO)[C@@H](O)C(O)C2O)C1O.
What is the InChIKey of (2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YBLFZKMVGMJLCZ-IGWNLIDVSA-N. The full InChI is InChI=1S/C21H38O14/c1-32-21-14(25)7(4-10-16(27)20(31)18(29)12(6-23)34-10)13(24)8(35-21)2-3-9-15(26)19(30)17(28)11(5-22)33-9/h7-31H,2-6H2,1H3/t7?,8?,9-,10-,11?,12?,13-,14?,15?,16?,17+,18+,19?,20?,21+/m0/s1.
What are the key properties of (2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 514.52 g/mol, XLogP of -5.45, 8 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[2-[(3S,6R)-3,5-dihydroxy-6-methoxy-4-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134866282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).