(2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H40O15 — CID 90381666

IUPAC(2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@H](Cc1ccc(O[C@@H]2C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C31H40O15/c1-12(7-14-4-6-19(18(33)9-14)44-21-11-16(29(40)41)22(34)24(36)23(21)35)13(2)8-15-3-5-17(32)20(10-15)45-31-27(39)25(37)26(38)28(46-31)30(42)43/h3-6,9-10,12-13,16,21-28,31-39H,7-8,11H2,1-2H3,(H,40,41)(H,42,43)/t12-,13+,16+,21-,22-,23+,24+,25+,26+,27-,28+,31-/m1/s1
InChIKeyGWPZZBZCPSXHHP-GQLFMXQCSA-N
MW652.65 g/mol
LogP-0.64
Rot. Bonds11

About (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 90381666) has the molecular formula C31H40O15 and a molecular weight of 652.65 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID90381666
Molecular FormulaC31H40O15
Molecular Weight652.65 g/mol
Exact Mass652.24
IUPAC Name(2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@H](Cc1ccc(O[C@@H]2C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C31H40O15/c1-12(7-14-4-6-19(18(33)9-14)44-21-11-16(29(40)41)22(34)24(36)23(21)35)13(2)8-15-3-5-17(32)20(10-15)45-31-27(39)25(37)26(38)28(46-31)30(42)43/h3-6,9-10,12-13,16,21-28,31-39H,7-8,11H2,1-2H3,(H,40,41)(H,42,43)/t12-,13+,16+,21-,22-,23+,24+,25+,26+,27-,28+,31-/m1/s1
InChIKeyGWPZZBZCPSXHHP-GQLFMXQCSA-N
XLogP-0.64
TPSA264.13 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 5-0.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381673
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78318192
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381475
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-4-[4-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78318554
(2S,3S,4S,5R,6S)-6-[4-[4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381460
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78318363
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381478
3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
CID 123880444
(2R,3R,4R,5S,6R)-6-[5-[(2S,3R)-4-(3-ethyl-4-hydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78318365
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78318982
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2R,3S)-4-(4-hydroxy-3-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78319040

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 90381666) is (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@H](Cc1ccc(O[C@@H]2C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GWPZZBZCPSXHHP-GQLFMXQCSA-N. The full InChI is InChI=1S/C31H40O15/c1-12(7-14-4-6-19(18(33)9-14)44-21-11-16(29(40)41)22(34)24(36)23(21)35)13(2)8-15-3-5-17(32)20(10-15)45-31-27(39)25(37)26(38)28(46-31)30(42)43/h3-6,9-10,12-13,16,21-28,31-39H,7-8,11H2,1-2H3,(H,40,41)(H,42,43)/t12-,13+,16+,21-,22-,23+,24+,25+,26+,27-,28+,31-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 652.65 g/mol, XLogP of -0.64, 11 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90381666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).