[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C32H42O18 — CID 163104433

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESCC[C@@H](C)C(=O)c1c(O)c(C)c(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H42O18/c1-5-10(2)19(36)18-20(37)11(3)28(12(4)29(18)50-31-26(43)24(41)22(39)16(8-33)47-31)49-32-27(44)25(42)23(40)17(48-32)9-46-30(45)13-6-14(34)21(38)15(35)7-13/h6-7,10,16-17,22-27,31-35,37-44H,5,8-9H2,1-4H3/t10-,16-,17-,22-,23-,24+,25+,26-,27-,31+,32+/m1/s1
InChIKeyIJMKNHUJARMFBZ-UXEFGKRJSA-N
MW714.67 g/mol
LogP-1.42
Rot. Bonds11

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 163104433) has the molecular formula C32H42O18 and a molecular weight of 714.67 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID163104433
Molecular FormulaC32H42O18
Molecular Weight714.67 g/mol
Exact Mass714.24
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESCC[C@@H](C)C(=O)c1c(O)c(C)c(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H42O18/c1-5-10(2)19(36)18-20(37)11(3)28(12(4)29(18)50-31-26(43)24(41)22(39)16(8-33)47-31)49-32-27(44)25(42)23(40)17(48-32)9-46-30(45)13-6-14(34)21(38)15(35)7-13/h6-7,10,16-17,22-27,31-35,37-44H,5,8-9H2,1-4H3/t10-,16-,17-,22-,23-,24+,25+,26-,27-,31+,32+/m1/s1
InChIKeyIJMKNHUJARMFBZ-UXEFGKRJSA-N
XLogP-1.42
TPSA302.82 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.67
LogP ≤ 5-1.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(4-benzoyl-3,5-dihydroxy-2,6-dimethylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 85332839
3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 11968477
1-[2,4-dihydroxy-3,5-dimethyl-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-2-methylbutan-1-one
CID 163037129
1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one
CID 163026923
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylbutan-1-one
CID 5323592
ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
CID 69018697
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-1-hydroxypropan-2-yl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163011344
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 10741653
[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 14055547
decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54751916
1-[2,4-dihydroxy-3,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-1-one
CID 162954788

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 163104433) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is CC[C@@H](C)C(=O)c1c(O)c(C)c(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is IJMKNHUJARMFBZ-UXEFGKRJSA-N. The full InChI is InChI=1S/C32H42O18/c1-5-10(2)19(36)18-20(37)11(3)28(12(4)29(18)50-31-26(43)24(41)22(39)16(8-33)47-31)49-32-27(44)25(42)23(40)17(48-32)9-46-30(45)13-6-14(34)21(38)15(35)7-13/h6-7,10,16-17,22-27,31-35,37-44H,5,8-9H2,1-4H3/t10-,16-,17-,22-,23-,24+,25+,26-,27-,31+,32+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 714.67 g/mol, XLogP of -1.42, 11 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163104433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).