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

C58H92O28 — CID 156600283

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

(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 156600283) has the molecular formula C58H92O28 and a molecular weight of 1237.35 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 156600283
• Molecular Formula: C58H92O28
• Molecular Weight: 1237.35 g/mol
• Exact Mass: 1236.58
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C[C@@H]1O[C@@H](OC2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8C(O)C[C@@]7(C)[C@]5(C)CC6)OC[C@H](O)[C@@H]4O)O[C@H]3C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C58H92O28/c1-21-30(64)32(66)36(70)48(79-21)82-41-28(63)19-77-47(39(41)73)81-40-22(2)80-49(38(72)35(40)69)84-43-31(65)27(62)18-78-51(43)86-52(76)58-13-11-53(3,4)15-24(58)23-9-10-29-54(5)16-26(61)45(85-50-37(71)33(67)34(68)42(83-50)46(74)75)55(6,20-59)44(54)25(60)17-57(29,8)56(23,7)12-14-58/h9,21-22,24-45,47-51,59-73H,10-20H2,1-8H3,(H,74,75)/t21-,22-,24-,25?,26-,27-,28+,29?,30-,31-,32+,33-,34-,35-,36+,37+,38+,39+,40-,41?,42-,43+,44?,45-,47-,48-,49-,50-,51-,54+,55-,56+,57+,58-/m0/s1
• InChIKey: OMFMRYFFZXXOPU-FQKYMFCYSA-N
• XLogP: -3.87
• TPSA: 450.12 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.35
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	16
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,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 156600283) is (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@@H]1O[C@@H](OC2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8C(O)C[C@@]7(C)[C@]5(C)CC6)OC[C@H](O)[C@@H]4O)O[C@H]3C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is OMFMRYFFZXXOPU-FQKYMFCYSA-N. The full InChI is InChI=1S/C58H92O28/c1-21-30(64)32(66)36(70)48(79-21)82-41-28(63)19-77-47(39(41)73)81-40-22(2)80-49(38(72)35(40)69)84-43-31(65)27(62)18-78-51(43)86-52(76)58-13-11-53(3,4)15-24(58)23-9-10-29-54(5)16-26(61)45(85-50-37(71)33(67)34(68)42(83-50)46(74)75)55(6,20-59)44(54)25(60)17-57(29,8)56(23,7)12-14-58/h9,21-22,24-45,47-51,59-73H,10-20H2,1-8H3,(H,74,75)/t21-,22-,24-,25?,26-,27-,28+,29?,30-,31-,32+,33-,34-,35-,36+,37+,38+,39+,40-,41?,42-,43+,44?,45-,47-,48-,49-,50-,51-,54+,55-,56+,57+,58-/m0/s1.

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

(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1237.35 g/mol, XLogP of -3.87, 12 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156600283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).