1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

C36H38O18 — CID 11018134

IUPAC1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILESCOc1cc(O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c2C3=O)c(O)c1C(C)=O
InChIInChI=1S/C36H38O18/c1-11-7-14(39)24-25(20(11)23-15(40)8-17(50-3)21(12(2)38)29(23)44)26(41)13-5-4-6-16(22(13)30(24)45)52-36-34(49)32(47)28(43)19(54-36)10-51-35-33(48)31(46)27(42)18(9-37)53-35/h4-8,18-19,27-28,31-37,39-40,42-44,46-49H,9-10H2,1-3H3/t18-,19-,27-,28-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKeyFGCBCWLAWZHNTO-CSESPSSKSA-N
MW758.68 g/mol
LogP-1.23
Rot. Bonds9

About 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 11018134) has the molecular formula C36H38O18 and a molecular weight of 758.68 g/mol. Its IUPAC name is 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID11018134
Molecular FormulaC36H38O18
Molecular Weight758.68 g/mol
Exact Mass758.21
IUPAC Name1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILESCOc1cc(O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c2C3=O)c(O)c1C(C)=O
InChIInChI=1S/C36H38O18/c1-11-7-14(39)24-25(20(11)23-15(40)8-17(50-3)21(12(2)38)29(23)44)26(41)13-5-4-6-16(22(13)30(24)45)52-36-34(49)32(47)28(43)19(54-36)10-51-35-33(48)31(46)27(42)18(9-37)53-35/h4-8,18-19,27-28,31-37,39-40,42-44,46-49H,9-10H2,1-3H3/t18-,19-,27-,28-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKeyFGCBCWLAWZHNTO-CSESPSSKSA-N
XLogP-1.23
TPSA299.66 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.68
LogP ≤ 5-1.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione with MolForge

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Related Compounds

8-hydroxy-3-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 163006337
8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-3-methylanthracene-9,10-dione
CID 162874029
1,4-dihydroxy-2-methoxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 73157249
1-hydroxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162983361
1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162930933
1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 163019381
1-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 6713893
1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 10699302
potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 54600548
calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)
CID 146156489
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722
1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 12905421

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (CID 11018134) is 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is COc1cc(O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c2C3=O)c(O)c1C(C)=O.
What is the InChIKey of 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is FGCBCWLAWZHNTO-CSESPSSKSA-N. The full InChI is InChI=1S/C36H38O18/c1-11-7-14(39)24-25(20(11)23-15(40)8-17(50-3)21(12(2)38)29(23)44)26(41)13-5-4-6-16(22(13)30(24)45)52-36-34(49)32(47)28(43)19(54-36)10-51-35-33(48)31(46)27(42)18(9-37)53-35/h4-8,18-19,27-28,31-37,39-40,42-44,46-49H,9-10H2,1-3H3/t18-,19-,27-,28-,31+,32+,33-,34-,35-,36-/m1/s1.
What are the key properties of 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 758.68 g/mol, XLogP of -1.23, 9 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 11018134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).