[(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate

C61H88O27 — CID 70681894

About [(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate

[(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate (PubChem CID 70681894) has the molecular formula C61H88O27 and a molecular weight of 1253.35 g/mol. Its IUPAC name is [(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate
• PubChem CID: 70681894
• Molecular Formula: C61H88O27
• Molecular Weight: 1253.35 g/mol
• Exact Mass: 1252.55
• IUPAC Name: [(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate
• SMILES: CCCC(=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@H](OC)[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/C61H88O27/c1-14-15-41(65)76-27(5)52(69)55(72)58(75-13)35-17-33-16-34-18-37(84-44-22-40(57(29(7)80-44)82-31(9)62)87-42-19-36(64)56(74-12)28(6)79-42)24(2)49(66)47(34)53(70)48(33)54(71)59(35)88-45-21-38(50(67)26(4)78-45)85-43-20-39(51(68)25(3)77-43)86-46-23-61(11,73)60(30(8)81-46)83-32(10)63/h16,18,25-30,35-36,38-40,42-46,50-52,56-60,64,66-70,73H,14-15,17,19-23H2,1-13H3/t25-,26-,27-,28-,29-,30+,35+,36-,38+,39+,40-,42-,43+,44+,45+,46+,50-,51-,52+,56-,57-,58+,59+,60+,61-/m1/s1
• InChIKey: NXOBJDXQRLJYPO-RHSORMGVSA-N
• XLogP: 2.90
• TPSA: 365.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.35
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

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,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate?

The IUPAC name of [(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate (CID 70681894) is [(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate.

What is the SMILES notation for [(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate?

The canonical SMILES for [(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate is CCCC(=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@H](OC)[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,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate?

The InChIKey is NXOBJDXQRLJYPO-RHSORMGVSA-N. The full InChI is InChI=1S/C61H88O27/c1-14-15-41(65)76-27(5)52(69)55(72)58(75-13)35-17-33-16-34-18-37(84-44-22-40(57(29(7)80-44)82-31(9)62)87-42-19-36(64)56(74-12)28(6)79-42)24(2)49(66)47(34)53(70)48(33)54(71)59(35)88-45-21-38(50(67)26(4)78-45)85-43-20-39(51(68)25(3)77-43)86-46-23-61(11,73)60(30(8)81-46)83-32(10)63/h16,18,25-30,35-36,38-40,42-46,50-52,56-60,64,66-70,73H,14-15,17,19-23H2,1-13H3/t25-,26-,27-,28-,29-,30+,35+,36-,38+,39+,40-,42-,43+,44+,45+,46+,50-,51-,52+,56-,57-,58+,59+,60+,61-/m1/s1.

What are the key properties of [(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate?

[(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate has a molecular weight of 1253.35 g/mol, XLogP of 2.90, 21 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4S,5R,6R)-4-[(2S,4S,5R,6R)-4-[(2S,4R,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,5R,6R)-5-acetyloxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-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] butanoate is sourced from PubChem (CID 70681894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).