(2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C59H94O29 — CID 162864656

About (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 162864656) has the molecular formula C59H94O29 and a molecular weight of 1267.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162864656
• Molecular Formula: C59H94O29
• Molecular Weight: 1267.37 g/mol
• Exact Mass: 1266.59
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: C[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]3[C@@H](O[C@@H]4CC[C@]5(C)[C@@H](CC[C@@]6(C)[C@@H]5CC=C5[C@H]7C[C@](C)(C(=O)O)C[C@H](O[C@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@]7(C)CC[C@]56C)[C@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C59H94O29/c1-22-32(64)36(68)41(73)48(80-22)87-45-38(70)35(67)27(19-61)82-51(45)88-46-40(72)39(71)43(47(75)76)85-52(46)83-30-11-12-56(4)28(57(30,5)21-62)10-13-59(7)29(56)9-8-23-24-16-54(2,53(77)78)17-31(55(24,3)14-15-58(23,59)6)84-50-44(33(65)25(63)20-79-50)86-49-42(74)37(69)34(66)26(18-60)81-49/h8,22,24-46,48-52,60-74H,9-21H2,1-7H3,(H,75,76)(H,77,78)/t22-,24-,25+,26+,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46-,48+,49+,50-,51+,52+,54+,55+,56-,57+,58-,59+/m1/s1
• InChIKey: FOTAKZAWEUEDFS-KEMKICLNSA-N
• XLogP: -3.94
• TPSA: 470.35 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.37
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 162864656) is (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is C[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]3[C@@H](O[C@@H]4CC[C@]5(C)[C@@H](CC[C@@]6(C)[C@@H]5CC=C5[C@H]7C[C@](C)(C(=O)O)C[C@H](O[C@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@]7(C)CC[C@]56C)[C@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is FOTAKZAWEUEDFS-KEMKICLNSA-N. The full InChI is InChI=1S/C59H94O29/c1-22-32(64)36(68)41(73)48(80-22)87-45-38(70)35(67)27(19-61)82-51(45)88-46-40(72)39(71)43(47(75)76)85-52(46)83-30-11-12-56(4)28(57(30,5)21-62)10-13-59(7)29(56)9-8-23-24-16-54(2,53(77)78)17-31(55(24,3)14-15-58(23,59)6)84-50-44(33(65)25(63)20-79-50)86-49-42(74)37(69)34(66)26(18-60)81-49/h8,22,24-46,48-52,60-74H,9-21H2,1-7H3,(H,75,76)(H,77,78)/t22-,24-,25+,26+,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46-,48+,49+,50-,51+,52+,54+,55+,56-,57+,58-,59+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1267.37 g/mol, XLogP of -3.94, 15 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[[(3R,4R,4aR,6aS,6bS,8aS,9S,11S,12aR,14aR,14bS)-11-carboxy-9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162864656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).