(2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C68H104O33 — CID 163032857

About (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 163032857) has the molecular formula C68H104O33 and a molecular weight of 1449.55 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 163032857
• Molecular Formula: C68H104O33
• Molecular Weight: 1449.55 g/mol
• Exact Mass: 1448.65
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC(=O)OC[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)C4O)[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@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@](C)(C=O)[C@H]6CC[C@]5(C)[C@@]3(C)CC4)O[C@H](C)[C@H]2OC(C)=O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C68H104O33/c1-26-49(96-56-45(81)38(74)32(73)23-89-56)44(80)48(84)57(90-26)100-54-53(99-58-46(82)40(76)34(94-58)24-88-28(3)71)50(92-29(4)72)27(2)91-61(54)101-62(87)68-19-17-63(5,6)21-31(68)30-11-12-36-64(7)15-14-37(65(8,25-70)35(64)13-16-67(36,10)66(30,9)18-20-68)95-60-52(43(79)42(78)51(97-60)55(85)86)98-59-47(83)41(77)39(75)33(22-69)93-59/h11,25-27,31-54,56-61,69,73-84H,12-24H2,1-10H3,(H,85,86)/t26-,27+,31-,32-,33-,34+,35-,36-,37-,38+,39-,40+,41+,42+,43+,44-,45?,46-,47-,48-,49-,50+,51+,52-,53-,54+,56+,57+,58+,59+,60-,61-,64+,65-,66-,67-,68-/m0/s1
• InChIKey: STSNDMARBJBQFS-HUIWLXSXSA-N
• XLogP: -2.64
• TPSA: 497.79 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.55
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

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 (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 163032857) is (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC(=O)OC[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)C4O)[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@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@](C)(C=O)[C@H]6CC[C@]5(C)[C@@]3(C)CC4)O[C@H](C)[C@H]2OC(C)=O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is STSNDMARBJBQFS-HUIWLXSXSA-N. The full InChI is InChI=1S/C68H104O33/c1-26-49(96-56-45(81)38(74)32(73)23-89-56)44(80)48(84)57(90-26)100-54-53(99-58-46(82)40(76)34(94-58)24-88-28(3)71)50(92-29(4)72)27(2)91-61(54)101-62(87)68-19-17-63(5,6)21-31(68)30-11-12-36-64(7)15-14-37(65(8,25-70)35(64)13-16-67(36,10)66(30,9)18-20-68)95-60-52(43(79)42(78)51(97-60)55(85)86)98-59-47(83)41(77)39(75)33(22-69)93-59/h11,25-27,31-54,56-61,69,73-84H,12-24H2,1-10H3,(H,85,86)/t26-,27+,31-,32-,33-,34+,35-,36-,37-,38+,39-,40+,41+,42+,43+,44-,45?,46-,47-,48-,49-,50+,51+,52-,53-,54+,56+,57+,58+,59+,60-,61-,64+,65-,66-,67-,68-/m0/s1.

What are the key properties of (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1449.55 g/mol, XLogP of -2.64, 18 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[[(3S,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163032857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).