[(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C78H124O35 — CID 163010912

About [(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163010912) has the molecular formula C78H124O35 and a molecular weight of 1621.81 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 163010912
• Molecular Formula: C78H124O35
• Molecular Weight: 1621.81 g/mol
• Exact Mass: 1620.79
• IUPAC Name: [(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@H]4[C@@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO[C@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]2(C)CC3)[C@H](O[C@H]2O[C@H](C)[C@H](O[C@H]3OC[C@@H](O)[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6,7)43(75)17-21-77(44,11)76(35,10)23-25-78)108-68-56(93)51(88)49(86)42(106-68)32-104-69-61(48(85)39(81)29-103-69)111-65-55(92)47(84)38(80)28-101-65/h12,14-15,34,36-62,64-70,79-95,98H,1,13,16-32H2,2-11H3/b33-14+/t34-,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-,61-,62-,64+,65+,66-,67-,68-,69-,70-,74-,75+,76-,77+,78+/m1/s1
• InChIKey: PSWTYKAGISJRNR-NGTIYQMQSA-N
• XLogP: -2.76
• TPSA: 536.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.81
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163010912) is [(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@H]4[C@@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO[C@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]2(C)CC3)[C@H](O[C@H]2O[C@H](C)[C@H](O[C@H]3OC[C@@H](O)[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is PSWTYKAGISJRNR-NGTIYQMQSA-N. The full InChI is InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6,7)43(75)17-21-77(44,11)76(35,10)23-25-78)108-68-56(93)51(88)49(86)42(106-68)32-104-69-61(48(85)39(81)29-103-69)111-65-55(92)47(84)38(80)28-101-65/h12,14-15,34,36-62,64-70,79-95,98H,1,13,16-32H2,2-11H3/b33-14+/t34-,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-,61-,62-,64+,65+,66-,67-,68-,69-,70-,74-,75+,76-,77+,78+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1621.81 g/mol, XLogP of -2.76, 22 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163010912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).