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

C28H50O18 — CID 134866281

IUPAC(2S,5S)-2-[2-[(3S,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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(CO)[C@@H](O)C(C[C@@H]2OC(CC[C@@H]3OC(CO)[C@@H](O)C(O)C3O)[C@@H](O)C(C[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C2O)C1O
InChIInChI=1S/C28H50O18/c1-42-28-21(35)10(20(34)15(6-29)46-28)5-13-19(33)9(4-14-23(37)27(41)25(39)17(8-31)45-14)18(32)11(43-13)2-3-12-22(36)26(40)24(38)16(7-30)44-12/h9-41H,2-8H2,1H3/t9?,10?,11?,12-,13-,14-,15?,16?,17?,18-,19?,20-,21?,22?,23?,24+,25+,26?,27?,28+/m0/s1
InChIKeyCGBICQMGYMQEPL-VMZKGKPRSA-N
MW674.69 g/mol
LogP-6.96
Rot. Bonds11

About (2S,5S)-2-[2-[(3S,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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 134866281) has the molecular formula C28H50O18 and a molecular weight of 674.69 g/mol. Its IUPAC name is (2S,5S)-2-[2-[(3S,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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 CID134866281
Molecular FormulaC28H50O18
Molecular Weight674.69 g/mol
Exact Mass674.30
IUPAC Name(2S,5S)-2-[2-[(3S,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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(CO)[C@@H](O)C(C[C@@H]2OC(CC[C@@H]3OC(CO)[C@@H](O)C(O)C3O)[C@@H](O)C(C[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C2O)C1O
InChIInChI=1S/C28H50O18/c1-42-28-21(35)10(20(34)15(6-29)46-28)5-13-19(33)9(4-14-23(37)27(41)25(39)17(8-31)45-14)18(32)11(43-13)2-3-12-22(36)26(40)24(38)16(7-30)44-12/h9-41H,2-8H2,1H3/t9?,10?,11?,12-,13-,14-,15?,16?,17?,18-,19?,20-,21?,22?,23?,24+,25+,26?,27?,28+/m0/s1
InChIKeyCGBICQMGYMQEPL-VMZKGKPRSA-N
XLogP-6.96
TPSA309.14 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.69
LogP ≤ 5-6.96
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[2-[(3S,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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 134866281) is (2S,5S)-2-[2-[(3S,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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(CO)[C@@H](O)C(C[C@@H]2OC(CC[C@@H]3OC(CO)[C@@H](O)C(O)C3O)[C@@H](O)C(C[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C2O)C1O.
What is the InChIKey of (2S,5S)-2-[2-[(3S,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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 CGBICQMGYMQEPL-VMZKGKPRSA-N. The full InChI is InChI=1S/C28H50O18/c1-42-28-21(35)10(20(34)15(6-29)46-28)5-13-19(33)9(4-14-23(37)27(41)25(39)17(8-31)45-14)18(32)11(43-13)2-3-12-22(36)26(40)24(38)16(7-30)44-12/h9-41H,2-8H2,1H3/t9?,10?,11?,12-,13-,14-,15?,16?,17?,18-,19?,20-,21?,22?,23?,24+,25+,26?,27?,28+/m0/s1.
What are the key properties of (2S,5S)-2-[2-[(3S,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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 674.69 g/mol, XLogP of -6.96, 11 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[2-[(3S,6S)-6-[[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-3,5-dihydroxy-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 134866281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).