9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid

C47H66O25 — CID 162828251

IUPAC9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid
SMILESCOc1cc(C=CCc2c(C=CCCC(=O)CC(C)(CC(=O)O)OC3OC(CO)C(O)C(O)C3O)cc(OC)c(OC3OC(CO)C(O)C(O)C3O)c2OC)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C47H66O25/c1-47(17-31(52)53,72-46-40(62)37(59)34(56)30(20-50)69-46)16-23(51)11-7-6-10-22-15-27(65-4)43(71-45-39(61)36(58)33(55)29(19-49)68-45)41(66-5)24(22)12-8-9-21-13-25(63-2)42(26(14-21)64-3)70-44-38(60)35(57)32(54)28(18-48)67-44/h6,8-10,13-15,28-30,32-40,44-46,48-50,54-62H,7,11-12,16-20H2,1-5H3,(H,52,53)
InChIKeyJAHJUTXZQCMTEU-UHFFFAOYSA-N
MW1031.02 g/mol
LogP-2.86
Rot. Bonds24

About 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid

9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid (PubChem CID 162828251) has the molecular formula C47H66O25 and a molecular weight of 1031.02 g/mol. Its IUPAC name is 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid.

Molecular Properties

Compound Name9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid
PubChem CID162828251
Molecular FormulaC47H66O25
Molecular Weight1031.02 g/mol
Exact Mass1030.39
IUPAC Name9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid
SMILESCOc1cc(C=CCc2c(C=CCCC(=O)CC(C)(CC(=O)O)OC3OC(CO)C(O)C(O)C3O)cc(OC)c(OC3OC(CO)C(O)C(O)C3O)c2OC)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C47H66O25/c1-47(17-31(52)53,72-46-40(62)37(59)34(56)30(20-50)69-46)16-23(51)11-7-6-10-22-15-27(65-4)43(71-45-39(61)36(58)33(55)29(19-49)68-45)41(66-5)24(22)12-8-9-21-13-25(63-2)42(26(14-21)64-3)70-44-38(60)35(57)32(54)28(18-48)67-44/h6,8-10,13-15,28-30,32-40,44-46,48-50,54-62H,7,11-12,16-20H2,1-5H3,(H,52,53)
InChIKeyJAHJUTXZQCMTEU-UHFFFAOYSA-N
XLogP-2.86
TPSA389.43 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.02
LogP ≤ 5-2.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Analyze 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[4-[3-[6-(3-hydroxyprop-1-enyl)-2,4-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CID 73157310
2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75212561
3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
CID 132587021
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85192455
3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate
CID 162839111
1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl (3S)-3-hydroxy-3-methylpentanedioate
CID 102317281
(2R,3S,4R,5R,6S)-2-[4-[(3S,3aS,6R,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CID 166640047
(2S,3R,4S,5S,6R)-2-[4-[(1R,2R)-1-hydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163190705
2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid
CID 70233093
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163075967
5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 101371910

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid?
The IUPAC name of 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid (CID 162828251) is 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid.
What is the SMILES notation for 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid?
The canonical SMILES for 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid is COc1cc(C=CCc2c(C=CCCC(=O)CC(C)(CC(=O)O)OC3OC(CO)C(O)C(O)C3O)cc(OC)c(OC3OC(CO)C(O)C(O)C3O)c2OC)cc(OC)c1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid?
The InChIKey is JAHJUTXZQCMTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66O25/c1-47(17-31(52)53,72-46-40(62)37(59)34(56)30(20-50)69-46)16-23(51)11-7-6-10-22-15-27(65-4)43(71-45-39(61)36(58)33(55)29(19-49)68-45)41(66-5)24(22)12-8-9-21-13-25(63-2)42(26(14-21)64-3)70-44-38(60)35(57)32(54)28(18-48)67-44/h6,8-10,13-15,28-30,32-40,44-46,48-50,54-62H,7,11-12,16-20H2,1-5H3,(H,52,53).
What are the key properties of 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid?
9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid has a molecular weight of 1031.02 g/mol, XLogP of -2.86, 24 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl]-3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynon-8-enoic acid is sourced from PubChem (CID 162828251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).