[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

C60H96O34S2 — CID 163103895

About [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 163103895) has the molecular formula C60H96O34S2 and a molecular weight of 1425.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 163103895
• Molecular Formula: C60H96O34S2
• Molecular Weight: 1425.53 g/mol
• Exact Mass: 1424.52
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: C=C(C)[C@H](O)CC[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@@H]31
• InChI: InChI=1S/C60H96O34S2/c1-23(2)27(62)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(63)60(33,58)55(74)94-59)90-54-49(39(67)29(20-82-54)87-51-42(70)40(68)36(64)30(88-51)21-83-95(75,76)77)93-50-43(71)41(69)46(24(3)85-50)91-53-45(73)48(38(66)31(89-53)22-84-96(78,79)80)92-52-44(72)47(81-9)37(65)28(19-61)86-52/h18,24-25,27-54,61-73H,1,10-17,19-22H2,2-9H3,(H,75,76,77)(H,78,79,80)/t24-,25-,27-,28-,29-,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+,60+/m1/s1
• InChIKey: DTLNPMIKMJCMOJ-MNFHMEPFSA-N
• XLogP: -3.97
• TPSA: 518.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.53
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 163103895) is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate is C=C(C)[C@H](O)CC[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@@H]31.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is DTLNPMIKMJCMOJ-MNFHMEPFSA-N. The full InChI is InChI=1S/C60H96O34S2/c1-23(2)27(62)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(63)60(33,58)55(74)94-59)90-54-49(39(67)29(20-82-54)87-51-42(70)40(68)36(64)30(88-51)21-83-95(75,76)77)93-50-43(71)41(69)46(24(3)85-50)91-53-45(73)48(38(66)31(89-53)22-84-96(78,79)80)92-52-44(72)47(81-9)37(65)28(19-61)86-52/h18,24-25,27-54,61-73H,1,10-17,19-22H2,2-9H3,(H,75,76,77)(H,78,79,80)/t24-,25-,27-,28-,29-,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+,60+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1425.53 g/mol, XLogP of -3.97, 22 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 163103895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).