(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid

C60H94O31S — CID 24862418

About (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid (PubChem CID 24862418) has the molecular formula C60H94O31S and a molecular weight of 1343.45 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid
• PubChem CID: 24862418
• Molecular Formula: C60H94O31S
• Molecular Weight: 1343.45 g/mol
• Exact Mass: 1342.55
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@@H]7CC[C@]89C(=O)O[C@@](C)(CC(=O)CC(C)C)[C@H]8CC[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](C(=O)O)[C@H]1O
• InChI: InChI=1S/C60H94O31S/c1-23(2)18-25(62)19-59(8)32-13-16-58(7)27-10-11-31-56(4,5)33(14-15-57(31,6)26(27)12-17-60(32,58)55(75)91-59)86-54-48(36(65)29(21-80-54)84-51-39(68)37(66)34(63)30(85-51)22-81-92(76,77)78)90-50-40(69)38(67)44(24(3)82-50)87-52-43(72)46(35(64)28(20-61)83-52)88-53-42(71)45(79-9)41(70)47(89-53)49(73)74/h10,23-24,26,28-48,50-54,61,63-72H,11-22H2,1-9H3,(H,73,74)(H,76,77,78)/t24-,26-,28-,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,44-,45+,46+,47+,48-,50+,51-,52+,53-,54+,57-,58+,59+,60-/m1/s1
• InChIKey: AEUVATRULDEVLC-BGQIXMDTSA-N
• XLogP: -2.39
• TPSA: 468.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.45
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

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 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid (CID 24862418) is (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@@H]7CC[C@]89C(=O)O[C@@](C)(CC(=O)CC(C)C)[C@H]8CC[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](C(=O)O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid?

The InChIKey is AEUVATRULDEVLC-BGQIXMDTSA-N. The full InChI is InChI=1S/C60H94O31S/c1-23(2)18-25(62)19-59(8)32-13-16-58(7)27-10-11-31-56(4,5)33(14-15-57(31,6)26(27)12-17-60(32,58)55(75)91-59)86-54-48(36(65)29(21-80-54)84-51-39(68)37(66)34(63)30(85-51)22-81-92(76,77)78)90-50-40(69)38(67)44(24(3)82-50)87-52-43(72)46(35(64)28(20-61)83-52)88-53-42(71)45(79-9)41(70)47(89-53)49(73)74/h10,23-24,26,28-48,50-54,61,63-72H,11-22H2,1-9H3,(H,73,74)(H,76,77,78)/t24-,26-,28-,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,44-,45+,46+,47+,48-,50+,51-,52+,53-,54+,57-,58+,59+,60-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid has a molecular weight of 1343.45 g/mol, XLogP of -2.39, 20 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 24862418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).