[(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate

C56H82O22 — CID 159354872

About [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate

[(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate (PubChem CID 159354872) has the molecular formula C56H82O22 and a molecular weight of 1107.25 g/mol. Its IUPAC name is [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate
• PubChem CID: 159354872
• Molecular Formula: C56H82O22
• Molecular Weight: 1107.25 g/mol
• Exact Mass: 1106.53
• IUPAC Name: [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate
• SMILES: CO[C@H](C(=O)[C@@H](O)[C@@H](C)OC(C)=O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)CC(C)O5)[C@@H](C)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]3CC(C)(O)[C@@H](C)C(C)O3)[C@H](O)C(C)O2)[C@H](O)C(C)O1
• InChI: InChI=1S/C56H82O22/c1-22-13-34(58)17-40(68-22)75-37-18-41(70-26(5)23(37)2)74-36-16-33-14-32-15-35(54(67-12)53(65)50(62)30(9)69-31(10)57)55(52(64)46(32)51(63)45(33)47(59)24(36)3)78-43-20-38(48(60)29(8)73-43)76-42-19-39(49(61)28(7)72-42)77-44-21-56(11,66)25(4)27(6)71-44/h14,16,22-23,25-30,34-35,37-44,48-50,54-55,58-63,66H,13,15,17-21H2,1-12H3/t22?,23-,25-,26?,27?,28?,29?,30+,34-,35-,37+,38+,39+,40+,41-,42-,43-,44-,48+,49+,50-,54-,55-,56?/m0/s1
• InChIKey: STPCBOXUSRJTLA-XYVPWVKTSA-N
• XLogP: 3.90
• TPSA: 303.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.25
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate?

The IUPAC name of [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate (CID 159354872) is [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate.

What is the SMILES notation for [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate?

The canonical SMILES for [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate is CO[C@H](C(=O)[C@@H](O)[C@@H](C)OC(C)=O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)CC(C)O5)[C@@H](C)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]3CC(C)(O)[C@@H](C)C(C)O3)[C@H](O)C(C)O2)[C@H](O)C(C)O1.

What is the InChIKey of [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate?

The InChIKey is STPCBOXUSRJTLA-XYVPWVKTSA-N. The full InChI is InChI=1S/C56H82O22/c1-22-13-34(58)17-40(68-22)75-37-18-41(70-26(5)23(37)2)74-36-16-33-14-32-15-35(54(67-12)53(65)50(62)30(9)69-31(10)57)55(52(64)46(32)51(63)45(33)47(59)24(36)3)78-43-20-38(48(60)29(8)73-43)76-42-19-39(49(61)28(7)72-42)77-44-21-56(11,66)25(4)27(6)71-44/h14,16,22-23,25-30,34-35,37-44,48-50,54-55,58-63,66H,13,15,17-21H2,1-12H3/t22?,23-,25-,26?,27?,28?,29?,30+,34-,35-,37+,38+,39+,40+,41-,42-,43-,44-,48+,49+,50-,54-,55-,56?/m0/s1.

What are the key properties of [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate?

[(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate has a molecular weight of 1107.25 g/mol, XLogP of 3.90, 16 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-[(2S,3S)-5,10-dihydroxy-3-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-[(2S,5S)-4-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S)-4-[(2R,4S)-4-hydroxy-6-methyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate is sourced from PubChem (CID 159354872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).