(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol

C23H42O13 — CID 91858811

IUPAC(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol
SMILESCO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](OC)[C@@H](OC)C(O)O[C@H]3C)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC
InChIInChI=1S/C23H42O13/c1-9-12(24)15(27-4)19(31-8)22(33-9)36-20-16(28-5)13(25)10(2)34-23(20)35-14-11(3)32-21(26)18(30-7)17(14)29-6/h9-26H,1-8H3/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21?,22-,23-/m0/s1
InChIKeyCPAWMOQYSCDNRW-FIZMATIKSA-N
MW526.58 g/mol
LogP-1.22
Rot. Bonds9

About (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol

(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol (PubChem CID 91858811) has the molecular formula C23H42O13 and a molecular weight of 526.58 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol
PubChem CID91858811
Molecular FormulaC23H42O13
Molecular Weight526.58 g/mol
Exact Mass526.26
IUPAC Name(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol
SMILESCO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](OC)[C@@H](OC)C(O)O[C@H]3C)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC
InChIInChI=1S/C23H42O13/c1-9-12(24)15(27-4)19(31-8)22(33-9)36-20-16(28-5)13(25)10(2)34-23(20)35-14-11(3)32-21(26)18(30-7)17(14)29-6/h9-26H,1-8H3/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21?,22-,23-/m0/s1
InChIKeyCPAWMOQYSCDNRW-FIZMATIKSA-N
XLogP-1.22
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4S,5R,6R)-3,4-dimethoxy-6-methyloxane-2,5-diol
CID 130928120
(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol
CID 162842808
(2S,3R,4R,5S,6S)-6-[(3R,4S,5R)-2-hydroxy-3,5-dimethoxyoxan-4-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol
CID 91849807
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 13122553
(3S,4R,5S,6S)-4,5-dimethoxy-2,6-dimethyloxan-3-ol
CID 129044484
ethane;(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-ol
CID 142172396
(3S,4S,5S,6R)-3-methoxy-6-methyloxane-2,4,5-triol
CID 129188331
(2R,5S)-4-methoxy-2,6-dimethyloxane-3,5-diol
CID 157162950
N-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-4-methoxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]acetamide
CID 91856217
(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91854013
(3R,4S,5S,6R)-4-methoxy-6-methyloxane-2,3,5-triol
CID 15558282
(2S,3R,4S,5R,6R)-2-[(3R,4R,5S,6S)-2,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91858037

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol (CID 91858811) is (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol is CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](OC)[C@@H](OC)C(O)O[C@H]3C)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC.
What is the InChIKey of (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol?
The InChIKey is CPAWMOQYSCDNRW-FIZMATIKSA-N. The full InChI is InChI=1S/C23H42O13/c1-9-12(24)15(27-4)19(31-8)22(33-9)36-20-16(28-5)13(25)10(2)34-23(20)35-14-11(3)32-21(26)18(30-7)17(14)29-6/h9-26H,1-8H3/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21?,22-,23-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol?
(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol has a molecular weight of 526.58 g/mol, XLogP of -1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol is sourced from PubChem (CID 91858811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).