6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one

C50H72O24 — CID 163100261

IUPAC6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one
SMILESCOC(C(O)C(C)=O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)C(O)C(C)(O)O3)C(O)C(C)O2)C(O)C(C)O1
InChIInChI=1S/C50H72O24/c1-17-28(69-33-14-29(42(57)20(4)66-33)70-32-12-26(52)41(56)19(3)65-32)11-24-9-23-10-25(47(64-8)40(55)18(2)51)48(46(61)38(23)45(60)37(24)39(17)54)73-35-16-30(43(58)22(6)68-35)71-34-15-31(44(59)21(5)67-34)72-36-13-27(53)49(62)50(7,63)74-36/h9,11,19-22,25-27,29-36,40-44,47-49,52-60,62-63H,10,12-16H2,1-8H3
InChIKeyGQMFKYPGXMTLHX-UHFFFAOYSA-N
MW1057.10 g/mol
LogP-0.68
Rot. Bonds14

About 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one

6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one (PubChem CID 163100261) has the molecular formula C50H72O24 and a molecular weight of 1057.10 g/mol. Its IUPAC name is 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one.

Molecular Properties

Compound Name6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one
PubChem CID163100261
Molecular FormulaC50H72O24
Molecular Weight1057.10 g/mol
Exact Mass1056.44
IUPAC Name6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one
SMILESCOC(C(O)C(C)=O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)C(O)C(C)(O)O3)C(O)C(C)O2)C(O)C(C)O1
InChIInChI=1S/C50H72O24/c1-17-28(69-33-14-29(42(57)20(4)66-33)70-32-12-26(52)41(56)19(3)65-32)11-24-9-23-10-25(47(64-8)40(55)18(2)51)48(46(61)38(23)45(60)37(24)39(17)54)73-35-16-30(43(58)22(6)68-35)71-34-15-31(44(59)21(5)67-34)72-36-13-27(53)49(62)50(7,63)74-36/h9,11,19-22,25-27,29-36,40-44,47-49,52-60,62-63H,10,12-16H2,1-8H3
InChIKeyGQMFKYPGXMTLHX-UHFFFAOYSA-N
XLogP-0.68
TPSA358.20 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.10
LogP ≤ 5-0.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Analyze 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 162821068
2-[7-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid
CID 163070573
[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(6S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-7-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
CID 59053132
[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-7-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
CID 50908307
(1S,3S)-1-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-1-methoxypentane-2,4-dione
CID 101389711
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 71460275
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-[(2S,4R,5R,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 162893477
(2S,3S)-2-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 52945526
[(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4R,5R)-4-[(2S,4R,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-7-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate
CID 89113702
[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
CID 50905734
[(3R,4R,6S)-6-[(3R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-7-[(1S)-1-methoxy-2,3-dioxobutyl]-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
CID 90273757
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-[(2S,5R,6R)-4-[(2S,4R,6R)-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-6-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 25003483

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one?
The IUPAC name of 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one (CID 163100261) is 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one.
What is the SMILES notation for 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one?
The canonical SMILES for 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one is COC(C(O)C(C)=O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)C(O)C(C)(O)O3)C(O)C(C)O2)C(O)C(C)O1.
What is the InChIKey of 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one?
The InChIKey is GQMFKYPGXMTLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O24/c1-17-28(69-33-14-29(42(57)20(4)66-33)70-32-12-26(52)41(56)19(3)65-32)11-24-9-23-10-25(47(64-8)40(55)18(2)51)48(46(61)38(23)45(60)37(24)39(17)54)73-35-16-30(43(58)22(6)68-35)71-34-15-31(44(59)21(5)67-34)72-36-13-27(53)49(62)50(7,63)74-36/h9,11,19-22,25-27,29-36,40-44,47-49,52-60,62-63H,10,12-16H2,1-8H3.
What are the key properties of 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one?
6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one has a molecular weight of 1057.10 g/mol, XLogP of -0.68, 14 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one is sourced from PubChem (CID 163100261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).