[(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C75H121NO33 — CID 158603928

About [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 158603928) has the molecular formula C75H121NO33 and a molecular weight of 1564.77 g/mol. Its IUPAC name is [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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: [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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: 158603928
• Molecular Formula: C75H121NO33
• Molecular Weight: 1564.77 g/mol
• Exact Mass: 1563.78
• IUPAC Name: [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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: CC[C@@H](C)[C@@H](CC(C)=O)C[C@H](O)CC(=O)N[C@H]1C(CO)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@](C)(C=O)[C@@H]5CCC4(C)[C@]2(C)CC3O)[C@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)[C@H]3O)C(O)[C@@H]2O)C1O
• InChI: InChI=1S/C75H121NO33/c1-11-31(2)34(20-32(3)80)21-35(81)22-47(86)76-48-41(25-77)102-68(61(52(48)90)107-65-58(96)54(92)59(33(4)101-65)105-63-55(93)49(87)38(82)27-98-63)109-69(97)75-19-18-70(5,6)23-37(75)36-12-13-44-71(7)16-15-46(72(8,30-79)43(71)14-17-73(44,9)74(36,10)24-45(75)85)104-67-62(108-66-57(95)53(91)51(89)42(26-78)103-66)60(40(84)29-100-67)106-64-56(94)50(88)39(83)28-99-64/h12,30-31,33-35,37-46,48-68,77-78,81-85,87-96H,11,13-29H2,1-10H3,(H,76,86)/t31-,33?,34+,35+,37?,38-,39-,40-,41?,42?,43-,44?,45?,46+,48+,49?,50+,51+,52?,53+,54?,55-,56?,57?,58+,59+,60+,61-,62?,63+,64+,65+,66+,67+,68+,71?,72-,73?,74-,75-/m1/s1
• InChIKey: QQVDVLRKHHKGKZ-CKDQUSSCSA-N
• XLogP: -3.39
• TPSA: 534.98 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.77
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 158603928) is [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 CC[C@@H](C)[C@@H](CC(C)=O)C[C@H](O)CC(=O)N[C@H]1C(CO)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@](C)(C=O)[C@@H]5CCC4(C)[C@]2(C)CC3O)[C@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)[C@H]3O)C(O)[C@@H]2O)C1O.

What is the InChIKey of [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 QQVDVLRKHHKGKZ-CKDQUSSCSA-N. The full InChI is InChI=1S/C75H121NO33/c1-11-31(2)34(20-32(3)80)21-35(81)22-47(86)76-48-41(25-77)102-68(61(52(48)90)107-65-58(96)54(92)59(33(4)101-65)105-63-55(93)49(87)38(82)27-98-63)109-69(97)75-19-18-70(5,6)23-37(75)36-12-13-44-71(7)16-15-46(72(8,30-79)43(71)14-17-73(44,9)74(36,10)24-45(75)85)104-67-62(108-66-57(95)53(91)51(89)42(26-78)103-66)60(40(84)29-100-67)106-64-56(94)50(88)39(83)28-99-64/h12,30-31,33-35,37-46,48-68,77-78,81-85,87-96H,11,13-29H2,1-10H3,(H,76,86)/t31-,33?,34+,35+,37?,38-,39-,40-,41?,42?,43-,44?,45?,46+,48+,49?,50+,51+,52?,53+,54?,55-,56?,57?,58+,59+,60+,61-,62?,63+,64+,65+,66+,67+,68+,71?,72-,73?,74-,75-/m1/s1.

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

[(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 1564.77 g/mol, XLogP of -3.39, 24 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 158603928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).