[(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

C55H80O24 — CID 89113702

About [(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

[(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 (PubChem CID 89113702) has the molecular formula C55H80O24 and a molecular weight of 1125.22 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 89113702
• Molecular Formula: C55H80O24
• Molecular Weight: 1125.22 g/mol
• Exact Mass: 1124.50
• IUPAC Name: [(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
• 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](C)[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/C55H80O24/c1-20-12-36(70-22(3)43(20)57)76-33-16-37(71-23(4)45(33)59)75-32-15-30-13-29-14-31(52(68-11)51(65)48(62)26(7)69-28(9)56)53(50(64)42(29)49(63)41(30)44(58)21(32)2)79-39-18-34(46(60)25(6)73-39)77-38-17-35(47(61)24(5)72-38)78-40-19-55(10,67)54(66)27(8)74-40/h13,15,20,22-27,31,33-40,43,45-48,52-54,57-63,66-67H,12,14,16-19H2,1-11H3/t20-,22?,23?,24?,25?,26-,27?,31+,33-,34-,35-,36+,37+,38+,39+,40+,43+,45-,46-,47+,48+,52+,53+,54-,55+/m1/s1
• InChIKey: ICAOSNDCDMFPFD-MBMUUEMTSA-N
• XLogP: 1.60
• TPSA: 344.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.22
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 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](C)[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 [(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?

The InChIKey is ICAOSNDCDMFPFD-MBMUUEMTSA-N. The full InChI is InChI=1S/C55H80O24/c1-20-12-36(70-22(3)43(20)57)76-33-16-37(71-23(4)45(33)59)75-32-15-30-13-29-14-31(52(68-11)51(65)48(62)26(7)69-28(9)56)53(50(64)42(29)49(63)41(30)44(58)21(32)2)79-39-18-34(46(60)25(6)73-39)77-38-17-35(47(61)24(5)72-38)78-40-19-55(10,67)54(66)27(8)74-40/h13,15,20,22-27,31,33-40,43,45-48,52-54,57-63,66-67H,12,14,16-19H2,1-11H3/t20-,22?,23?,24?,25?,26-,27?,31+,33-,34-,35-,36+,37+,38+,39+,40+,43+,45-,46-,47+,48+,52+,53+,54-,55+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1125.22 g/mol, XLogP of 1.60, 16 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 89113702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).