8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

C58H92O29 — CID 162911455

About 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (PubChem CID 162911455) has the molecular formula C58H92O29 and a molecular weight of 1253.34 g/mol. Its IUPAC name is 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

Molecular Properties

• Compound Name: 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• PubChem CID: 162911455
• Molecular Formula: C58H92O29
• Molecular Weight: 1253.34 g/mol
• Exact Mass: 1252.57
• IUPAC Name: 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• SMILES: COC(=O)[C@]1(CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC=C2[C@H]3CC(C)(C)CC[C@@]3(C(=O)O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@](O)(CO)[C@@H]5O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]21C
• InChI: InChI=1S/C58H92O29/c1-23-40(83-45-39(72)41(28(64)19-78-45)84-49-43(73)56(76,20-60)22-80-49)36(69)38(71)46(81-23)85-42-33(66)27(63)18-79-48(42)87-51(75)57-13-12-52(2,3)14-25(57)24-8-9-30-53(4)15-26(62)44(86-47-37(70)35(68)34(67)29(17-59)82-47)58(21-61,50(74)77-7)31(53)10-11-54(30,5)55(24,6)16-32(57)65/h8,23,25-49,59-73,76H,9-22H2,1-7H3/t23-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47-,48+,49+,53+,54+,55-,56+,57+,58+/m1/s1
• InChIKey: LXXMAYBNDHTYHL-OXLSGVJCSA-N
• XLogP: -5.20
• TPSA: 459.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.34
LogP ≤ 5	-5.20
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

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 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The IUPAC name of 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (CID 162911455) is 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

What is the SMILES notation for 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The canonical SMILES for 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is COC(=O)[C@]1(CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC=C2[C@H]3CC(C)(C)CC[C@@]3(C(=O)O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@](O)(CO)[C@@H]5O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]21C.

What is the InChIKey of 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The InChIKey is LXXMAYBNDHTYHL-OXLSGVJCSA-N. The full InChI is InChI=1S/C58H92O29/c1-23-40(83-45-39(72)41(28(64)19-78-45)84-49-43(73)56(76,20-60)22-80-49)36(69)38(71)46(81-23)85-42-33(66)27(63)18-79-48(42)87-51(75)57-13-12-52(2,3)14-25(57)24-8-9-30-53(4)15-26(62)44(86-47-37(70)35(68)34(67)29(17-59)82-47)58(21-61,50(74)77-7)31(53)10-11-54(30,5)55(24,6)16-32(57)65/h8,23,25-49,59-73,76H,9-22H2,1-7H3/t23-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47-,48+,49+,53+,54+,55-,56+,57+,58+/m1/s1.

What are the key properties of 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate has a molecular weight of 1253.34 g/mol, XLogP of -5.20, 14 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 8a-O-[(2S,3S,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl (2S,3S,4R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is sourced from PubChem (CID 162911455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).