[(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate

C59H92O29S — CID 10260871

About [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate

[(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate (PubChem CID 10260871) has the molecular formula C59H92O29S and a molecular weight of 1297.42 g/mol. Its IUPAC name is [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
• PubChem CID: 10260871
• Molecular Formula: C59H92O29S
• Molecular Weight: 1297.42 g/mol
• Exact Mass: 1296.54
• IUPAC Name: [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
• SMILES: C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(OC6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6OC(C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](OC[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)C(O)[C@@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CCC45C)C2CC(=O)C13
• InChI: InChI=1S/C59H92O29S/c1-24(2)10-9-15-58(7)50-29(62)18-28-26-11-12-35-56(4,5)36(14-16-57(35,6)27(26)13-17-59(28,50)55(72)87-58)83-53-48(41(68)34(23-79-53)88-89(73,74)75)86-54-49(85-51-42(69)37(64)30(63)21-78-51)43(70)45(25(3)80-54)84-52-44(71)47(39(66)32(20-61)82-52)77-22-33-40(67)46(76-8)38(65)31(19-60)81-33/h11,25,27-28,30-54,60-61,63-71H,1,9-10,12-23H2,2-8H3,(H,73,74,75)/t25?,27?,28?,30-,31-,32-,33+,34-,35?,36?,37+,38-,39-,40+,41+,42-,43?,44-,45-,46+,47+,48-,49+,50?,51+,52+,53?,54+,57?,58?,59?/m1/s1
• InChIKey: COZADUYFBCGTNE-UIHYSCDJSA-N
• XLogP: -2.27
• TPSA: 431.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.42
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate (CID 10260871) is [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate is C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(OC6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6OC(C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](OC[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)C(O)[C@@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CCC45C)C2CC(=O)C13.

What is the InChIKey of [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?

The InChIKey is COZADUYFBCGTNE-UIHYSCDJSA-N. The full InChI is InChI=1S/C59H92O29S/c1-24(2)10-9-15-58(7)50-29(62)18-28-26-11-12-35-56(4,5)36(14-16-57(35,6)27(26)13-17-59(28,50)55(72)87-58)83-53-48(41(68)34(23-79-53)88-89(73,74)75)86-54-49(85-51-42(69)37(64)30(63)21-78-51)43(70)45(25(3)80-54)84-52-44(71)47(39(66)32(20-61)82-52)77-22-33-40(67)46(76-8)38(65)31(19-60)81-33/h11,25,27-28,30-54,60-61,63-71H,1,9-10,12-23H2,2-8H3,(H,73,74,75)/t25?,27?,28?,30-,31-,32-,33+,34-,35?,36?,37+,38-,39-,40+,41+,42-,43?,44-,45-,46+,47+,48-,49+,50?,51+,52+,53?,54+,57?,58?,59?/m1/s1.

What are the key properties of [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?

[(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate has a molecular weight of 1297.42 g/mol, XLogP of -2.27, 20 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R)-5-[(2S,3S,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 10260871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).