[(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

C53H76O24 — CID 50908307

About [(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

[(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 (PubChem CID 50908307) has the molecular formula C53H76O24 and a molecular weight of 1097.17 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 50908307
• Molecular Formula: C53H76O24
• Molecular Weight: 1097.17 g/mol
• Exact Mass: 1096.47
• IUPAC Name: [(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
• SMILES: CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](OC(C)=O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@@H](O)C(C)=O
• InChI: InChI=1S/C53H76O24/c1-19-30(73-35-15-32(45(59)22(4)67-35)74-36-14-31(72-26(8)55)44(58)21(3)68-36)13-28-11-27-12-29(50(66-10)43(57)20(2)54)51(49(63)41(27)48(62)40(28)42(19)56)77-38-17-33(46(60)24(6)70-38)75-37-16-34(47(61)23(5)69-37)76-39-18-53(9,65)52(64)25(7)71-39/h11,13,21-25,29,31-39,43-47,50-52,56-62,64-65H,12,14-18H2,1-10H3/t21-,22-,23-,24-,25-,29+,31-,32-,33-,34-,35+,36+,37+,38+,39+,43+,44-,45-,46-,47+,50+,51+,52-,53+/m1/s1
• InChIKey: ZBDHPZBXRMMKMW-CRZYIXFJSA-N
• XLogP: 0.96
• TPSA: 344.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.17
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](OC(C)=O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@@H](O)C(C)=O.

What is the InChIKey of [(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?

The InChIKey is ZBDHPZBXRMMKMW-CRZYIXFJSA-N. The full InChI is InChI=1S/C53H76O24/c1-19-30(73-35-15-32(45(59)22(4)67-35)74-36-14-31(72-26(8)55)44(58)21(3)68-36)13-28-11-27-12-29(50(66-10)43(57)20(2)54)51(49(63)41(27)48(62)40(28)42(19)56)77-38-17-33(46(60)24(6)70-38)75-37-16-34(47(61)23(5)69-37)76-39-18-53(9,65)52(64)25(7)71-39/h11,13,21-25,29,31-39,43-47,50-52,56-62,64-65H,12,14-18H2,1-10H3/t21-,22-,23-,24-,25-,29+,31-,32-,33-,34-,35+,36+,37+,38+,39+,43+,44-,45-,46-,47+,50+,51+,52-,53+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1097.17 g/mol, XLogP of 0.96, 15 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 50908307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).