butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

C72H112O34 — CID 163050279

About butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 163050279) has the molecular formula C72H112O34 and a molecular weight of 1521.65 g/mol. Its IUPAC name is butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 163050279
• Molecular Formula: C72H112O34
• Molecular Weight: 1521.65 g/mol
• Exact Mass: 1520.70
• IUPAC Name: butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES: CCCCOC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@@]5(C(=O)O[C@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O[C@@H]6O[C@H](COC(C)=O)[C@H](O)[C@@H]6O)[C@@H]5O[C@@H]5O[C@@H](C)[C@H](O[C@H]6OC[C@@H](O)[C@H](O)C6O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@]34C)[C@]2(C)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C72H112O34/c1-12-13-22-92-59(90)55-46(83)47(84)56(103-63-51(88)45(82)43(80)36(25-73)98-63)64(102-55)100-41-17-18-68(8)38(69(41,9)28-74)16-19-70(10)39(68)15-14-33-34-23-67(6,7)20-21-72(34,40(78)24-71(33,70)11)66(91)106-65-58(105-61-52(89)48(85)53(29(2)95-61)101-60-49(86)42(79)35(77)26-94-60)57(54(30(3)96-65)97-32(5)76)104-62-50(87)44(81)37(99-62)27-93-31(4)75/h14,28-30,34-58,60-65,73,77-89H,12-13,15-27H2,1-11H3/t29-,30-,34+,35+,36+,37+,38-,39+,40-,41+,42-,43-,44-,45-,46-,47+,48-,49?,50-,51-,52-,53-,54+,55-,56+,57+,58-,60+,61-,62-,63-,64+,65+,68-,69-,70+,71-,72-/m0/s1
• InChIKey: PCBDJGITQTVOPN-DURFAFGHSA-N
• XLogP: -2.41
• TPSA: 507.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.65
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (CID 163050279) is butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

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

The canonical SMILES for butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is CCCCOC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@@]5(C(=O)O[C@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O[C@@H]6O[C@H](COC(C)=O)[C@H](O)[C@@H]6O)[C@@H]5O[C@@H]5O[C@@H](C)[C@H](O[C@H]6OC[C@@H](O)[C@H](O)C6O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@]34C)[C@]2(C)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.

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

The InChIKey is PCBDJGITQTVOPN-DURFAFGHSA-N. The full InChI is InChI=1S/C72H112O34/c1-12-13-22-92-59(90)55-46(83)47(84)56(103-63-51(88)45(82)43(80)36(25-73)98-63)64(102-55)100-41-17-18-68(8)38(69(41,9)28-74)16-19-70(10)39(68)15-14-33-34-23-67(6,7)20-21-72(34,40(78)24-71(33,70)11)66(91)106-65-58(105-61-52(89)48(85)53(29(2)95-61)101-60-49(86)42(79)35(77)26-94-60)57(54(30(3)96-65)97-32(5)76)104-62-50(87)44(81)37(99-62)27-93-31(4)75/h14,28-30,34-58,60-65,73,77-89H,12-13,15-27H2,1-11H3/t29-,30-,34+,35+,36+,37+,38-,39+,40-,41+,42-,43-,44-,45-,46-,47+,48-,49?,50-,51-,52-,53-,54+,55-,56+,57+,58-,60+,61-,62-,63-,64+,65+,68-,69-,70+,71-,72-/m0/s1.

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

butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 1521.65 g/mol, XLogP of -2.41, 21 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S,3S,4R,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-5-acetyloxy-4-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 163050279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).