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

C48H68O24 — CID 163070573

IUPAC2-[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
SMILESCOC(C(=O)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/C48H68O24/c1-16-26(67-31-13-27(39(53)18(3)64-31)68-30-11-24(49)38(52)17(2)63-30)10-22-8-21-9-23(45(62-7)47(59)60)44(43(57)36(21)42(56)35(22)37(16)51)71-33-15-28(40(54)20(5)66-33)69-32-14-29(41(55)19(4)65-32)70-34-12-25(50)46(58)48(6,61)72-34/h8,10,17-20,23-25,27-34,38-41,44-46,49-56,58,61H,9,11-15H2,1-7H3,(H,59,60)
InChIKeyVVWFQQNQCVPWAJ-UHFFFAOYSA-N
MW1029.05 g/mol
LogP-0.55
Rot. Bonds13

About 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

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 (PubChem CID 163070573) has the molecular formula C48H68O24 and a molecular weight of 1029.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163070573
Molecular FormulaC48H68O24
Molecular Weight1029.05 g/mol
Exact Mass1028.41
IUPAC Name2-[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
SMILESCOC(C(=O)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/C48H68O24/c1-16-26(67-31-13-27(39(53)18(3)64-31)68-30-11-24(49)38(52)17(2)63-30)10-22-8-21-9-23(45(62-7)47(59)60)44(43(57)36(21)42(56)35(22)37(16)51)71-33-15-28(40(54)20(5)66-33)69-32-14-29(41(55)19(4)65-32)70-34-12-25(50)46(58)48(6,61)72-34/h8,10,17-20,23-25,27-34,38-41,44-46,49-56,58,61H,9,11-15H2,1-7H3,(H,59,60)
InChIKeyVVWFQQNQCVPWAJ-UHFFFAOYSA-N
XLogP-0.55
TPSA358.20 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.05
LogP ≤ 5-0.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid
CID 53379617
(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
(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
methyl (2S)-2-[[(2S)-2-[(2R,3S)-3-[(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-[(2S,4R,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]-2-methoxyacetyl]amino]-3-methylbutanoate
CID 71652959
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C(=O)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 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?
The InChIKey is VVWFQQNQCVPWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68O24/c1-16-26(67-31-13-27(39(53)18(3)64-31)68-30-11-24(49)38(52)17(2)63-30)10-22-8-21-9-23(45(62-7)47(59)60)44(43(57)36(21)42(56)35(22)37(16)51)71-33-15-28(40(54)20(5)66-33)69-32-14-29(41(55)19(4)65-32)70-34-12-25(50)46(58)48(6,61)72-34/h8,10,17-20,23-25,27-34,38-41,44-46,49-56,58,61H,9,11-15H2,1-7H3,(H,59,60).
What are the key properties of 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?
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 has a molecular weight of 1029.05 g/mol, XLogP of -0.55, 13 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163070573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).