[(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

C53H74O24 — CID 90273757

About [(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

[(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 (PubChem CID 90273757) has the molecular formula C53H74O24 and a molecular weight of 1095.15 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 90273757
• Molecular Formula: C53H74O24
• Molecular Weight: 1095.15 g/mol
• Exact Mass: 1094.46
• IUPAC Name: [(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
• SMILES: CO[C@H](C(=O)C(C)=O)[C@@H]1Cc2cc3cc(O[C@H]4CC(O[C@H]5C[C@@H](OC(C)=O)[C@H](O)C(C)O5)[C@H](O)C(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(C)O3)[C@@H](O)C(C)O2)[C@H](O)C(C)O1
• InChI: InChI=1S/C53H74O24/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/h11,13,21-25,29,31-39,44-47,50-52,56,58-62,64-65H,12,14-18H2,1-10H3/t21?,22?,23?,24?,25?,29-,31+,32?,33+,34+,35-,36-,37-,38-,39-,44+,45+,46+,47-,50-,51-,52+,53-/m0/s1
• InChIKey: MTLDPDXSSOPRAB-NPWHIWJGSA-N
• XLogP: 1.17
• TPSA: 340.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.15
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CO[C@H](C(=O)C(C)=O)[C@@H]1Cc2cc3cc(O[C@H]4CC(O[C@H]5C[C@@H](OC(C)=O)[C@H](O)C(C)O5)[C@H](O)C(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(C)O3)[C@@H](O)C(C)O2)[C@H](O)C(C)O1.

What is the InChIKey of [(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?

The InChIKey is MTLDPDXSSOPRAB-NPWHIWJGSA-N. The full InChI is InChI=1S/C53H74O24/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/h11,13,21-25,29,31-39,44-47,50-52,56,58-62,64-65H,12,14-18H2,1-10H3/t21?,22?,23?,24?,25?,29-,31+,32?,33+,34+,35-,36-,37-,38-,39-,44+,45+,46+,47-,50-,51-,52+,53-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1095.15 g/mol, XLogP of 1.17, 15 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 90273757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).