1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

C36H46O21 — CID 162926415

IUPAC1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILESCOc1cc2c(c(OC)c1OC)C(=O)c1c(cc(OC3OC(COC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)c(C)c1O)C2=O
InChIInChI=1S/C36H46O21/c1-10-14(6-12-18(20(10)37)25(42)19-13(22(12)39)7-15(49-3)32(50-4)33(19)51-5)55-36-31(48)28(45)24(41)17(57-36)9-53-35-30(47)27(44)23(40)16(56-35)8-52-34-29(46)26(43)21(38)11(2)54-34/h6-7,11,16-17,21,23-24,26-31,34-38,40-41,43-48H,8-9H2,1-5H3
InChIKeyVXUHATPYIAZVHE-UHFFFAOYSA-N
MW814.74 g/mol
LogP-3.64
Rot. Bonds11

About 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 162926415) has the molecular formula C36H46O21 and a molecular weight of 814.74 g/mol. Its IUPAC name is 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID162926415
Molecular FormulaC36H46O21
Molecular Weight814.74 g/mol
Exact Mass814.25
IUPAC Name1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILESCOc1cc2c(c(OC)c1OC)C(=O)c1c(cc(OC3OC(COC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)c(C)c1O)C2=O
InChIInChI=1S/C36H46O21/c1-10-14(6-12-18(20(10)37)25(42)19-13(22(12)39)7-15(49-3)32(50-4)33(19)51-5)55-36-31(48)28(45)24(41)17(57-36)9-53-35-30(47)27(44)23(40)16(56-35)8-52-34-29(46)26(43)21(38)11(2)54-34/h6-7,11,16-17,21,23-24,26-31,34-38,40-41,43-48H,8-9H2,1-5H3
InChIKeyVXUHATPYIAZVHE-UHFFFAOYSA-N
XLogP-3.64
TPSA319.51 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.74
LogP ≤ 5-3.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione with MolForge

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Related Compounds

1,2,3,6-tetramethoxy-7-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162997714
1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162907858
1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162905211
1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938382
14-hydroxy-6,7-dimethoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 102158565
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
5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
CID 102277920
1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,6,7,8-tetramethoxy-2-methylanthracene-9,10-dione
CID 100949920
2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163104612
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
6-methoxy-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030987
6-methoxy-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030985

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (CID 162926415) is 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(OC3OC(COC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)c(C)c1O)C2=O.
What is the InChIKey of 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is VXUHATPYIAZVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O21/c1-10-14(6-12-18(20(10)37)25(42)19-13(22(12)39)7-15(49-3)32(50-4)33(19)51-5)55-36-31(48)28(45)24(41)17(57-36)9-53-35-30(47)27(44)23(40)16(56-35)8-52-34-29(46)26(43)21(38)11(2)54-34/h6-7,11,16-17,21,23-24,26-31,34-38,40-41,43-48H,8-9H2,1-5H3.
What are the key properties of 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 814.74 g/mol, XLogP of -3.64, 11 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 162926415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).