1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate

C64H102O30 — CID 155978749

About 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate

1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate (PubChem CID 155978749) has the molecular formula C64H102O30 and a molecular weight of 1351.49 g/mol. Its IUPAC name is 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
• PubChem CID: 155978749
• Molecular Formula: C64H102O30
• Molecular Weight: 1351.49 g/mol
• Exact Mass: 1350.65
• IUPAC Name: 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
• SMILES: COC(=O)CC(C)(O)CC(=O)O[C@@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)O[C@H]1C
• InChI: InChI=1S/C64H102O30/c1-27-47(89-38(72)21-59(4,82)20-37(71)83-9)48(90-52-44(78)39(73)31(68)23-84-52)46(80)54(87-27)92-49-41(75)33(70)25-86-55(49)94-57(81)64-16-14-58(2,3)18-29(64)28-10-11-36-60(5)19-30(67)51(61(6,26-66)35(60)12-13-63(36,8)62(28,7)15-17-64)93-56-50(43(77)42(76)34(22-65)88-56)91-53-45(79)40(74)32(69)24-85-53/h10,27,29-36,39-56,65-70,73-80,82H,11-26H2,1-9H3/t27-,29-,30-,31+,32-,33-,34+,35?,36?,39-,40-,41-,42+,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,59?,60-,61-,62+,63+,64-/m0/s1
• InChIKey: NYPKNZGZALDUMT-XCIWRBDTSA-N
• XLogP: -3.07
• TPSA: 465.42 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.49
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate?

The IUPAC name of 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate (CID 155978749) is 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate.

What is the SMILES notation for 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate?

The canonical SMILES for 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate is COC(=O)CC(C)(O)CC(=O)O[C@@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)O[C@H]1C.

What is the InChIKey of 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate?

The InChIKey is NYPKNZGZALDUMT-XCIWRBDTSA-N. The full InChI is InChI=1S/C64H102O30/c1-27-47(89-38(72)21-59(4,82)20-37(71)83-9)48(90-52-44(78)39(73)31(68)23-84-52)46(80)54(87-27)92-49-41(75)33(70)25-86-55(49)94-57(81)64-16-14-58(2,3)18-29(64)28-10-11-36-60(5)19-30(67)51(61(6,26-66)35(60)12-13-63(36,8)62(28,7)15-17-64)93-56-50(43(77)42(76)34(22-65)88-56)91-53-45(79)40(74)32(69)24-85-53/h10,27,29-36,39-56,65-70,73-80,82H,11-26H2,1-9H3/t27-,29-,30-,31+,32-,33-,34+,35?,36?,39-,40-,41-,42+,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,59?,60-,61-,62+,63+,64-/m0/s1.

What are the key properties of 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate?

1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate has a molecular weight of 1351.49 g/mol, XLogP of -3.07, 17 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(4aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,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-carbonyl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate is sourced from PubChem (CID 155978749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).