[(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate

C56H80O25 — CID 102487128

About [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate

[(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate (PubChem CID 102487128) has the molecular formula C56H80O25 and a molecular weight of 1153.23 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate
• PubChem CID: 102487128
• Molecular Formula: C56H80O25
• Molecular Weight: 1153.23 g/mol
• Exact Mass: 1152.50
• IUPAC Name: [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate
• SMILES: C=CCC(=O)O[C@@H]1C[C@H](O[C@H]2C[C@H](Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@@H](O[C@H]3C[C@@H](O[C@@H]4C[C@@H](O)[C@@H](O[C@H]6C[C@](C)(O)[C@H](O)[C@@H](C)O6)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C5)O[C@H](C)[C@H]2O)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C56H80O25/c1-11-12-36(59)76-33-17-39(72-23(4)46(33)62)79-34-18-38(71-24(5)47(34)63)77-32-15-29-13-28-14-30(53(70-10)51(67)45(61)22(3)57)54(50(66)43(28)49(65)42(29)44(60)21(32)2)80-40-19-35(48(64)25(6)73-40)78-37-16-31(58)52(26(7)74-37)81-41-20-56(9,69)55(68)27(8)75-41/h11,13,15,22-27,30-31,33-35,37-41,45-48,52-55,57-58,60-65,68-69H,1,12,14,16-20H2,2-10H3/t22-,23-,24-,25-,26-,27-,30+,31-,33-,34+,35-,37-,38+,39+,40+,41+,45+,46-,47-,48-,52+,53+,54+,55-,56+/m1/s1
• InChIKey: XCUDVJPWSWWBAK-NSRXZGDRSA-N
• XLogP: 0.88
• TPSA: 364.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.23
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate?

The IUPAC name of [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate (CID 102487128) is [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate.

What is the SMILES notation for [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate?

The canonical SMILES for [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate is C=CCC(=O)O[C@@H]1C[C@H](O[C@H]2C[C@H](Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@@H](O[C@H]3C[C@@H](O[C@@H]4C[C@@H](O)[C@@H](O[C@H]6C[C@](C)(O)[C@H](O)[C@@H](C)O6)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C5)O[C@H](C)[C@H]2O)O[C@H](C)[C@H]1O.

What is the InChIKey of [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate?

The InChIKey is XCUDVJPWSWWBAK-NSRXZGDRSA-N. The full InChI is InChI=1S/C56H80O25/c1-11-12-36(59)76-33-17-39(72-23(4)46(33)62)79-34-18-38(71-24(5)47(34)63)77-32-15-29-13-28-14-30(53(70-10)51(67)45(61)22(3)57)54(50(66)43(28)49(65)42(29)44(60)21(32)2)80-40-19-35(48(64)25(6)73-40)78-37-16-31(58)52(26(7)74-37)81-41-20-56(9,69)55(68)27(8)75-41/h11,13,15,22-27,30-31,33-35,37-41,45-48,52-55,57-58,60-65,68-69H,1,12,14,16-20H2,2-10H3/t22-,23-,24-,25-,26-,27-,30+,31-,33-,34+,35-,37-,38+,39+,40+,41+,45+,46-,47-,48-,52+,53+,54+,55-,56+/m1/s1.

What are the key properties of [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate?

[(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate has a molecular weight of 1153.23 g/mol, XLogP of 0.88, 18 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-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] but-3-enoate is sourced from PubChem (CID 102487128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).