[(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C68H110O34 — CID 101093441

About [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 101093441) has the molecular formula C68H110O34 and a molecular weight of 1471.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 101093441
• Molecular Formula: C68H110O34
• Molecular Weight: 1471.59 g/mol
• Exact Mass: 1470.69
• IUPAC Name: [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3[C@@H](O[C@H]4OC[C@@](O)(CO)[C@@H]4O)[C@@H](O)[C@@H](O[C@H]4[C@@H](OC(=O)[C@@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@]8(C)CC(O)C(O[C@H]9O[C@@H](CO)[C@H](O)[C@H](O[C@H]%10OC[C@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@@](C)(CO)[C@@H]8CC[C@]7(C)[C@@]5(C)CC6)OC[C@@H](O)[C@@H]4O)O[C@@H]3C)OC[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C68H110O34/c1-26-37(76)41(80)43(82)56(93-26)97-48-33(75)22-90-55(44(48)83)96-47-27(2)94-57(46(85)50(47)99-60-52(86)68(88,24-71)25-92-60)100-51-39(78)32(74)21-91-59(51)102-61(87)67-15-13-62(3,4)17-29(67)28-9-10-36-63(5)18-30(72)53(64(6,23-70)35(63)11-12-66(36,8)65(28,7)14-16-67)101-58-45(84)49(40(79)34(19-69)95-58)98-54-42(81)38(77)31(73)20-89-54/h9,26-27,29-60,69-86,88H,10-25H2,1-8H3/t26-,27-,29+,30?,31+,32-,33+,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-,59-,60-,63-,64+,65+,66+,67-,68+/m1/s1
• InChIKey: KJUQTZDRNXFTJF-MZMLPNQTSA-N
• XLogP: -6.01
• TPSA: 530.66 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.59
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

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 [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 101093441) is [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3[C@@H](O[C@H]4OC[C@@](O)(CO)[C@@H]4O)[C@@H](O)[C@@H](O[C@H]4[C@@H](OC(=O)[C@@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@]8(C)CC(O)C(O[C@H]9O[C@@H](CO)[C@H](O)[C@H](O[C@H]%10OC[C@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@@](C)(CO)[C@@H]8CC[C@]7(C)[C@@]5(C)CC6)OC[C@@H](O)[C@@H]4O)O[C@@H]3C)OC[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is KJUQTZDRNXFTJF-MZMLPNQTSA-N. The full InChI is InChI=1S/C68H110O34/c1-26-37(76)41(80)43(82)56(93-26)97-48-33(75)22-90-55(44(48)83)96-47-27(2)94-57(46(85)50(47)99-60-52(86)68(88,24-71)25-92-60)100-51-39(78)32(74)21-91-59(51)102-61(87)67-15-13-62(3,4)17-29(67)28-9-10-36-63(5)18-30(72)53(64(6,23-70)35(63)11-12-66(36,8)65(28,7)14-16-67)101-58-45(84)49(40(79)34(19-69)95-58)98-54-42(81)38(77)31(73)20-89-54/h9,26-27,29-60,69-86,88H,10-25H2,1-8H3/t26-,27-,29+,30?,31+,32-,33+,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-,59-,60-,63-,64+,65+,66+,67-,68+/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1471.59 g/mol, XLogP of -6.01, 17 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aR,9R,12aS,14bS)-10-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 101093441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).