(2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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

C58H92O26 — CID 163007198

About (2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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 163007198) has the molecular formula C58H92O26 and a molecular weight of 1205.35 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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: 163007198
• Molecular Formula: C58H92O26
• Molecular Weight: 1205.35 g/mol
• Exact Mass: 1204.59
• IUPAC Name: (2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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](O[C@@H]2[C@H](O[C@@H]3O[C@H](C)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)CC[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C58H92O26/c1-22-32(62)34(64)39(69)48(77-22)81-43-27(60)21-76-51(45(43)83-49-41(71)37(67)42(23(2)78-49)80-47-38(68)33(63)26(59)20-75-47)84-52(74)58-17-16-53(3,4)18-25(58)24-10-11-29-55(7)14-13-31(79-50-40(70)35(65)36(66)44(82-50)46(72)73)54(5,6)28(55)12-15-56(29,8)57(24,9)19-30(58)61/h10,22-23,25-45,47-51,59-71H,11-21H2,1-9H3,(H,72,73)/t22-,23+,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+,55+,56+,57+,58+/m0/s1
• InChIKey: SCNIRBVRSMNEQE-JPCKXGQUSA-N
• XLogP: -1.81
• TPSA: 409.66 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.35
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

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,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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 163007198) is (2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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](O[C@@H]2[C@H](O[C@@H]3O[C@H](C)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)CC[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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 SCNIRBVRSMNEQE-JPCKXGQUSA-N. The full InChI is InChI=1S/C58H92O26/c1-22-32(62)34(64)39(69)48(77-22)81-43-27(60)21-76-51(45(43)83-49-41(71)37(67)42(23(2)78-49)80-47-38(68)33(63)26(59)20-75-47)84-52(74)58-17-16-53(3,4)18-25(58)24-10-11-29-55(7)14-13-31(79-50-40(70)35(65)36(66)44(82-50)46(72)73)54(5,6)28(55)12-15-56(29,8)57(24,9)19-30(58)61/h10,22-23,25-45,47-51,59-71H,11-21H2,1-9H3,(H,72,73)/t22-,23+,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+,55+,56+,57+,58+/m0/s1.

What are the key properties of (2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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 1205.35 g/mol, XLogP of -1.81, 11 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-[(2R,3S,4S,5S)-3-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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 163007198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).