[(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

C59H84O26 — CID 50905304

About [(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

[(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 (PubChem CID 50905304) has the molecular formula C59H84O26 and a molecular weight of 1209.29 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 50905304
• Molecular Formula: C59H84O26
• Molecular Weight: 1209.29 g/mol
• Exact Mass: 1208.53
• IUPAC Name: [(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
• SMILES: CCC(=O)O[C@H](C)[C@H](O)C(=O)[C@@H](OC)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)C[C@@H](C)O5)[C@@H](OC(C)=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](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
• InChI: InChI=1S/C59H84O26/c1-13-40(63)74-27(6)51(67)54(70)56(72-12)35-16-32-15-33-17-36(81-43-21-39(55(28(7)77-43)79-30(9)60)84-41-18-34(62)14-23(2)73-41)24(3)48(64)46(33)52(68)47(32)53(69)57(35)85-44-20-37(49(65)26(5)76-44)82-42-19-38(50(66)25(4)75-42)83-45-22-59(11,71)58(29(8)78-45)80-31(10)61/h15,17,23,25-29,34-35,37-39,41-45,49-51,55-58,62,64-68,71H,13-14,16,18-22H2,1-12H3/t23-,25-,26-,27-,28-,29+,34+,35+,37-,38-,39-,41-,42+,43+,44+,45+,49-,50-,51+,55+,56+,57+,58+,59+/m1/s1
• InChIKey: UGDFQAKXQNFSEM-OBUSEVHVSA-N
• XLogP: 2.88
• TPSA: 356.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.29
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

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

What is the InChIKey of [(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?

The InChIKey is UGDFQAKXQNFSEM-OBUSEVHVSA-N. The full InChI is InChI=1S/C59H84O26/c1-13-40(63)74-27(6)51(67)54(70)56(72-12)35-16-32-15-33-17-36(81-43-21-39(55(28(7)77-43)79-30(9)60)84-41-18-34(62)14-23(2)73-41)24(3)48(64)46(33)52(68)47(32)53(69)57(35)85-44-20-37(49(65)26(5)76-44)82-42-19-38(50(66)25(4)75-42)83-45-22-59(11,71)58(29(8)78-45)80-31(10)61/h15,17,23,25-29,34-35,37-39,41-45,49-51,55-58,62,64-68,71H,13-14,16,18-22H2,1-12H3/t23-,25-,26-,27-,28-,29+,34+,35+,37-,38-,39-,41-,42+,43+,44+,45+,49-,50-,51+,55+,56+,57+,58+,59+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1209.29 g/mol, XLogP of 2.88, 19 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 50905304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).