[6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

C54H76O23 — CID 123609715

IUPAC[6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1C(C)OC(OC2CC(OC3CC(OC4C(=O)c5c(cc6cc(OC7CC(OC8CC(O)C(O)C(C)O8)C(O)C(C)O7)c(C)c(O)c6c5O)CC4C(=O)C(O)C(C)C(C)O)OC(C)C3O)OC3CC23)CC1(C)O
InChIInChI=1S/C54H76O23/c1-19(21(3)55)45(59)49(63)30-11-27-10-28-12-32(72-38-16-35(47(61)23(5)68-38)75-37-14-31(57)46(60)22(4)67-37)20(2)44(58)42(28)50(64)43(27)51(65)52(30)77-39-17-36(48(62)24(6)69-39)76-40-15-34(29-13-33(29)73-40)74-41-18-54(9,66)53(25(7)70-41)71-26(8)56/h10,12,19,21-25,29-31,33-41,45-48,52-53,55,57-62,64,66H,11,13-18H2,1-9H3
InChIKeyBDUASWPBBSSXHC-UHFFFAOYSA-N
MW1093.18 g/mol
LogP1.58
Rot. Bonds15

About [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

[6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 123609715) has the molecular formula C54H76O23 and a molecular weight of 1093.18 g/mol. Its IUPAC name is [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
PubChem CID123609715
Molecular FormulaC54H76O23
Molecular Weight1093.18 g/mol
Exact Mass1092.48
IUPAC Name[6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1C(C)OC(OC2CC(OC3CC(OC4C(=O)c5c(cc6cc(OC7CC(OC8CC(O)C(O)C(C)O8)C(O)C(C)O7)c(C)c(O)c6c5O)CC4C(=O)C(O)C(C)C(C)O)OC(C)C3O)OC3CC23)CC1(C)O
InChIInChI=1S/C54H76O23/c1-19(21(3)55)45(59)49(63)30-11-27-10-28-12-32(72-38-16-35(47(61)23(5)68-38)75-37-14-31(57)46(60)22(4)67-37)20(2)44(58)42(28)50(64)43(27)51(65)52(30)77-39-17-36(48(62)24(6)69-39)76-40-15-34(29-13-33(29)73-40)74-41-18-54(9,66)53(25(7)70-41)71-26(8)56/h10,12,19,21-25,29-31,33-41,45-48,52-53,55,57-62,64,66H,11,13-18H2,1-9H3
InChIKeyBDUASWPBBSSXHC-UHFFFAOYSA-N
XLogP1.58
TPSA334.81 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.18
LogP ≤ 51.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Analyze [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[6-[6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 163055154
[(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
(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)-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,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
6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-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] 1-O-ethenyl hexanedioate
CID 123322521
(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
[(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,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]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] butanoate
CID 70681894
[(2R,3S,5S)-5-[(2S,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,4S,6R)-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] propanoate
CID 50905304
(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

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?
The IUPAC name of [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate (CID 123609715) is [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?
The canonical SMILES for [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate is CC(=O)OC1C(C)OC(OC2CC(OC3CC(OC4C(=O)c5c(cc6cc(OC7CC(OC8CC(O)C(O)C(C)O8)C(O)C(C)O7)c(C)c(O)c6c5O)CC4C(=O)C(O)C(C)C(C)O)OC(C)C3O)OC3CC23)CC1(C)O.
What is the InChIKey of [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?
The InChIKey is BDUASWPBBSSXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76O23/c1-19(21(3)55)45(59)49(63)30-11-27-10-28-12-32(72-38-16-35(47(61)23(5)68-38)75-37-14-31(57)46(60)22(4)67-37)20(2)44(58)42(28)50(64)43(27)51(65)52(30)77-39-17-36(48(62)24(6)69-39)76-40-15-34(29-13-33(29)73-40)74-41-18-54(9,66)53(25(7)70-41)71-26(8)56/h10,12,19,21-25,29-31,33-41,45-48,52-53,55,57-62,64,66H,11,13-18H2,1-9H3.
What are the key properties of [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?
[6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 1093.18 g/mol, XLogP of 1.58, 15 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-[6-[[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(2,4-dihydroxy-3-methylpentanoyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-2-oxabicyclo[4.1.0]heptan-5-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 123609715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).