(3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C88H142O41 — CID 167559166

About (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 167559166) has the molecular formula C88H142O41 and a molecular weight of 1856.06 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 167559166
• Molecular Formula: C88H142O41
• Molecular Weight: 1856.06 g/mol
• Exact Mass: 1854.90
• IUPAC Name: (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC[C@@H]1O[C@@H](O[C@@H](C[C@H](O)CC(=O)O[C@@H](C[C@H](O)CC(=O)O[C@@H]2C(C)O[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC(C(=O)O)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)C8O)C7O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H](O[C@@H]3OC(C)[C@H](O[C@@H]4OCC(O)[C@H](O)C4O)C(O)[C@@H]3O)C2O)[C@@H](C)CC)[C@@H](C)CC)C(O)C1O
• InChI: InChI=1S/C88H142O41/c1-14-35(4)46(118-53(96)27-40(92)26-47(36(5)15-2)120-78-63(106)57(100)45(16-3)119-78)25-39(91)28-54(97)123-69-38(7)117-80(72(66(69)109)127-77-65(108)60(103)68(37(6)116-77)124-75-61(104)55(98)43(93)32-114-75)129-82(113)88-24-23-83(8,9)29-42(88)41-17-18-50-84(10)21-20-52(85(11,34-90)49(84)19-22-86(50,12)87(41,13)30-51(88)95)122-81-73(128-79-64(107)59(102)58(101)48(31-89)121-79)70(67(110)71(126-81)74(111)112)125-76-62(105)56(99)44(94)33-115-76/h17,34-40,42-52,55-73,75-81,89,91-95,98-110H,14-16,18-33H2,1-13H3,(H,111,112)/t35-,36-,37?,38?,39-,40-,42?,43?,44+,45-,46-,47-,48?,49?,50?,51+,52-,55-,56-,57?,58-,59-,60?,61?,62?,63?,64?,65-,66?,67+,68-,69+,70-,71?,72+,73?,75-,76-,77-,78-,79-,80-,81+,84-,85-,86+,87+,88+/m0/s1
• InChIKey: DKLPFKXGCCTBTC-FDIGYACJSA-N
• XLogP: -2.73
• TPSA: 637.63 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 40
• Rotatable Bonds: 32
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.06
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 167559166) is (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC[C@@H]1O[C@@H](O[C@@H](C[C@H](O)CC(=O)O[C@@H](C[C@H](O)CC(=O)O[C@@H]2C(C)O[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC(C(=O)O)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)C8O)C7O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H](O[C@@H]3OC(C)[C@H](O[C@@H]4OCC(O)[C@H](O)C4O)C(O)[C@@H]3O)C2O)[C@@H](C)CC)[C@@H](C)CC)C(O)C1O.

What is the InChIKey of (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is DKLPFKXGCCTBTC-FDIGYACJSA-N. The full InChI is InChI=1S/C88H142O41/c1-14-35(4)46(118-53(96)27-40(92)26-47(36(5)15-2)120-78-63(106)57(100)45(16-3)119-78)25-39(91)28-54(97)123-69-38(7)117-80(72(66(69)109)127-77-65(108)60(103)68(37(6)116-77)124-75-61(104)55(98)43(93)32-114-75)129-82(113)88-24-23-83(8,9)29-42(88)41-17-18-50-84(10)21-20-52(85(11,34-90)49(84)19-22-86(50,12)87(41,13)30-51(88)95)122-81-73(128-79-64(107)59(102)58(101)48(31-89)121-79)70(67(110)71(126-81)74(111)112)125-76-62(105)56(99)44(94)33-115-76/h17,34-40,42-52,55-73,75-81,89,91-95,98-110H,14-16,18-33H2,1-13H3,(H,111,112)/t35-,36-,37?,38?,39-,40-,42?,43?,44+,45-,46-,47-,48?,49?,50?,51+,52-,55-,56-,57?,58-,59-,60?,61?,62?,63?,64?,65-,66?,67+,68-,69+,70-,71?,72+,73?,75-,76-,77-,78-,79-,80-,81+,84-,85-,86+,87+,88+/m0/s1.

What are the key properties of (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1856.06 g/mol, XLogP of -2.73, 32 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 167559166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).