[(2R,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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

C67H108O34 — CID 162833322

About [(2R,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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 162833322) has the molecular formula C67H108O34 and a molecular weight of 1457.57 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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: 162833322
• Molecular Formula: C67H108O34
• Molecular Weight: 1457.57 g/mol
• Exact Mass: 1456.67
• IUPAC Name: [(2R,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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](OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@@]6(C)C[C@@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@@H]7O)[C@](C)(CO)[C@H]6CC[C@@]5(C)[C@@]3(C)CC4)OC[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](O[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C67H108O34/c1-27-44(95-53-41(80)45(33(75)21-89-53)96-57-49(83)66(86,23-70)25-91-57)47(98-58-50(84)67(87,24-71)26-92-58)43(82)54(93-27)99-48-38(77)32(74)20-90-56(48)101-59(85)65-14-12-60(2,3)16-29(65)28-8-9-36-61(4)17-30(72)51(62(5,22-69)35(61)10-11-64(36,7)63(28,6)13-15-65)100-55-42(81)46(39(78)34(18-68)94-55)97-52-40(79)37(76)31(73)19-88-52/h8,27,29-58,68-84,86-87H,9-26H2,1-7H3/t27-,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+,61-,62+,63-,64+,65+,66-,67-/m0/s1
• InChIKey: BJWZGJQGBFBNJB-NRMQKSGASA-N
• XLogP: -6.39
• TPSA: 530.66 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.57
LogP ≤ 5	-6.39
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,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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 162833322) is [(2R,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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](OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@@]6(C)C[C@@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@@H]7O)[C@](C)(CO)[C@H]6CC[C@@]5(C)[C@@]3(C)CC4)OC[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](O[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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 BJWZGJQGBFBNJB-NRMQKSGASA-N. The full InChI is InChI=1S/C67H108O34/c1-27-44(95-53-41(80)45(33(75)21-89-53)96-57-49(83)66(86,23-70)25-91-57)47(98-58-50(84)67(87,24-71)26-92-58)43(82)54(93-27)99-48-38(77)32(74)20-90-56(48)101-59(85)65-14-12-60(2,3)16-29(65)28-8-9-36-61(4)17-30(72)51(62(5,22-69)35(61)10-11-64(36,7)63(28,6)13-15-65)100-55-42(81)46(39(78)34(18-68)94-55)97-52-40(79)37(76)31(73)19-88-52/h8,27,29-58,68-84,86-87H,9-26H2,1-7H3/t27-,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+,61-,62+,63-,64+,65+,66-,67-/m0/s1.

What are the key properties of [(2R,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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 1457.57 g/mol, XLogP of -6.39, 18 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,6aR,6bR,8aS,9S,10S,11R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,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 162833322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).