[(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one

C82H135NO37 — CID 160992557

About [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one

[(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one (PubChem CID 160992557) has the molecular formula C82H135NO37 and a molecular weight of 1726.95 g/mol. Its IUPAC name is [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one.

Molecular Properties

• Compound Name: [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one
• PubChem CID: 160992557
• Molecular Formula: C82H135NO37
• Molecular Weight: 1726.95 g/mol
• Exact Mass: 1725.87
• IUPAC Name: [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one
• SMILES: CC1O[C@@H](O[C@@H]2C(O)[C@@H](N)C(CO)O[C@H]2OC(=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]5CC[C@]4(C)[C@]2(C)CC3O)[C@@H](O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O[C@@H]2OC[C@@](O)(CO)C2O)[C@H]1O.CCCCCCCCCCCC(C)=O.O=C=O
• InChI: InChI=1S/C68H109NO34.C13H26O.CO2/c1-26-48(98-55-47(86)49(30(75)21-91-55)99-60-53(87)67(89,24-73)25-93-60)43(82)46(85)56(94-26)101-51-41(80)38(69)32(18-70)95-59(51)103-61(88)68-15-14-62(2,3)16-28(68)27-8-9-35-63(4)12-11-37(64(5,23-72)34(63)10-13-65(35,6)66(27,7)17-36(68)77)97-58-52(102-57-45(84)42(81)40(79)33(19-71)96-57)50(31(76)22-92-58)100-54-44(83)39(78)29(74)20-90-54;1-3-4-5-6-7-8-9-10-11-12-13(2)14;2-1-3/h8,23,26,28-60,70-71,73-87,89H,9-22,24-25,69H2,1-7H3;3-12H2,1-2H3;/t26?,28?,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: TUVFONXRELLSGJ-PXTVQJPTSA-N
• XLogP: -2.95
• TPSA: 604.73 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.95
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one?

The IUPAC name of [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one (CID 160992557) is [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one.

What is the SMILES notation for [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one?

The canonical SMILES for [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one is CC1O[C@@H](O[C@@H]2C(O)[C@@H](N)C(CO)O[C@H]2OC(=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]5CC[C@]4(C)[C@]2(C)CC3O)[C@@H](O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O[C@@H]2OC[C@@](O)(CO)C2O)[C@H]1O.CCCCCCCCCCCC(C)=O.O=C=O.

What is the InChIKey of [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one?

The InChIKey is TUVFONXRELLSGJ-PXTVQJPTSA-N. The full InChI is InChI=1S/C68H109NO34.C13H26O.CO2/c1-26-48(98-55-47(86)49(30(75)21-91-55)99-60-53(87)67(89,24-73)25-93-60)43(82)46(85)56(94-26)101-51-41(80)38(69)32(18-70)95-59(51)103-61(88)68-15-14-62(2,3)16-28(68)27-8-9-35-63(4)12-11-37(64(5,23-72)34(63)10-13-65(35,6)66(27,7)17-36(68)77)97-58-52(102-57-45(84)42(81)40(79)33(19-71)96-57)50(31(76)22-92-58)100-54-44(83)39(78)29(74)20-90-54;1-3-4-5-6-7-8-9-10-11-12-13(2)14;2-1-3/h8,23,26,28-60,70-71,73-87,89H,9-22,24-25,69H2,1-7H3;3-12H2,1-2H3;/t26?,28?,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 [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one?

[(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one has a molecular weight of 1726.95 g/mol, XLogP of -2.95, 28 rotatable bonds, 19 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5R)-5-amino-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bS,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;carbon dioxide;tridecan-2-one is sourced from PubChem (CID 160992557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).