(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate

C73H83Cl3O22 — CID 158714911

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C27H31ClO8.C26H29ClO8.C20H23ClO6/c1-6-23-25(33-15(2)29)27(35-17(4)31)26(34-16(3)30)24(36-23)19-9-12-22(28)20(14-19)13-18-7-10-21(32-5)11-8-18;1-5-22-24(32-14(2)28)26(34-16(4)30)25(33-15(3)29)23(35-22)18-8-11-21(27)19(13-18)12-17-6-9-20(31)10-7-17;1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)27-20/h7-12,14,23-27H,6,13H2,1-5H3;6-11,13,22-26,31H,5,12H2,1-4H3;2-7,9,16-20,22-25H,8,10H2,1H3/t23-,24+,25-,26+,27+;22-,23+,24-,25+,26+;16-,17-,18+,19-,20+/m111/s1
InChIKeyIJEQPCUSRNAWPW-FILCKLMESA-N
MW1418.80 g/mol
LogP10.32
Rot. Bonds20

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate (PubChem CID 158714911) has the molecular formula C73H83Cl3O22 and a molecular weight of 1418.80 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate
PubChem CID158714911
Molecular FormulaC73H83Cl3O22
Molecular Weight1418.80 g/mol
Exact Mass1416.44
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C27H31ClO8.C26H29ClO8.C20H23ClO6/c1-6-23-25(33-15(2)29)27(35-17(4)31)26(34-16(3)30)24(36-23)19-9-12-22(28)20(14-19)13-18-7-10-21(32-5)11-8-18;1-5-22-24(32-14(2)28)26(34-16(4)30)25(33-15(3)29)23(35-22)18-8-11-21(27)19(13-18)12-17-6-9-20(31)10-7-17;1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)27-20/h7-12,14,23-27H,6,13H2,1-5H3;6-11,13,22-26,31H,5,12H2,1-4H3;2-7,9,16-20,22-25H,8,10H2,1H3/t23-,24+,25-,26+,27+;22-,23+,24-,25+,26+;16-,17-,18+,19-,20+/m111/s1
InChIKeyIJEQPCUSRNAWPW-FILCKLMESA-N
XLogP10.32
TPSA305.10 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.80
LogP ≤ 510.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158394944
bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);ethanol;methane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;dihydrate
CID 158649042
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160920966
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 146686588
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 143209504
[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
1-[3-[[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]azetidin-1-yl]ethanone
CID 131968301

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate (CID 158714911) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate is CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate?
The InChIKey is IJEQPCUSRNAWPW-FILCKLMESA-N. The full InChI is InChI=1S/C27H31ClO8.C26H29ClO8.C20H23ClO6/c1-6-23-25(33-15(2)29)27(35-17(4)31)26(34-16(3)30)24(36-23)19-9-12-22(28)20(14-19)13-18-7-10-21(32-5)11-8-18;1-5-22-24(32-14(2)28)26(34-16(4)30)25(33-15(3)29)23(35-22)18-8-11-21(27)19(13-18)12-17-6-9-20(31)10-7-17;1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)27-20/h7-12,14,23-27H,6,13H2,1-5H3;6-11,13,22-26,31H,5,12H2,1-4H3;2-7,9,16-20,22-25H,8,10H2,1H3/t23-,24+,25-,26+,27+;22-,23+,24-,25+,26+;16-,17-,18+,19-,20+/m111/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate has a molecular weight of 1418.80 g/mol, XLogP of 10.32, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate is sourced from PubChem (CID 158714911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).