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

C31H38O17 — CID 100949920

IUPAC1-[(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
SMILESCOc1cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1C)C(=O)c1c(cc(OC)c(OC)c1OC)C2=O
InChIInChI=1S/C31H38O17/c1-10-13(41-2)6-11-17(22(37)18-12(19(11)34)7-14(42-3)27(43-4)28(18)44-5)26(10)47-31-29(24(39)21(36)16(9-33)46-31)48-30-25(40)23(38)20(35)15(8-32)45-30/h6-7,15-16,20-21,23-25,29-33,35-36,38-40H,8-9H2,1-5H3/t15-,16-,20-,21-,23+,24-,25+,29-,30+,31+/m1/s1
InChIKeyGMRRWIYUVDZCCC-SUORASNOSA-N
MW682.63 g/mol
LogP-2.19
Rot. Bonds10

About 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

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 (PubChem CID 100949920) has the molecular formula C31H38O17 and a molecular weight of 682.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID100949920
Molecular FormulaC31H38O17
Molecular Weight682.63 g/mol
Exact Mass682.21
IUPAC Name1-[(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
SMILESCOc1cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1C)C(=O)c1c(cc(OC)c(OC)c1OC)C2=O
InChIInChI=1S/C31H38O17/c1-10-13(41-2)6-11-17(22(37)18-12(19(11)34)7-14(42-3)27(43-4)28(18)44-5)26(10)47-31-29(24(39)21(36)16(9-33)46-31)48-30-25(40)23(38)20(35)15(8-32)45-30/h6-7,15-16,20-21,23-25,29-33,35-36,38-40H,8-9H2,1-5H3/t15-,16-,20-,21-,23+,24-,25+,29-,30+,31+/m1/s1
InChIKeyGMRRWIYUVDZCCC-SUORASNOSA-N
XLogP-2.19
TPSA249.59 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.63
LogP ≤ 5-2.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 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-6,7,8-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
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
(2S,3R,4S,5S,6R)-2-(2,4-dimethoxy-3,6-diphenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139586295
6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 162967847
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829
1,4-dihydroxy-2-methoxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 73157249
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
CID 102158636
5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 124899911
1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
CID 44584613
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162974604
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162974606

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1C)C(=O)c1c(cc(OC)c(OC)c1OC)C2=O.
What is the InChIKey of 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?
The InChIKey is GMRRWIYUVDZCCC-SUORASNOSA-N. The full InChI is InChI=1S/C31H38O17/c1-10-13(41-2)6-11-17(22(37)18-12(19(11)34)7-14(42-3)27(43-4)28(18)44-5)26(10)47-31-29(24(39)21(36)16(9-33)46-31)48-30-25(40)23(38)20(35)15(8-32)45-30/h6-7,15-16,20-21,23-25,29-33,35-36,38-40H,8-9H2,1-5H3/t15-,16-,20-,21-,23+,24-,25+,29-,30+,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 682.63 g/mol, XLogP of -2.19, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100949920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).