[(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C58H92O26 — CID 162889420

About [(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162889420) has the molecular formula C58H92O26 and a molecular weight of 1205.35 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162889420
• Molecular Formula: C58H92O26
• Molecular Weight: 1205.35 g/mol
• Exact Mass: 1204.59
• IUPAC Name: [(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C=C1CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO[C@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]2C1
• InChI: InChI=1S/C58H92O26/c1-23-10-15-58(53(74)84-51-44(72)40(68)37(65)30(80-51)22-76-48-45(73)41(69)46(29(20-60)79-48)82-49-42(70)38(66)34(62)24(2)77-49)17-16-56(6)25(26(58)18-23)8-9-32-55(5)13-12-33(54(3,4)31(55)11-14-57(32,56)7)81-52-47(35(63)27(61)21-75-52)83-50-43(71)39(67)36(64)28(19-59)78-50/h8,24,26-52,59-73H,1,9-22H2,2-7H3/t24-,26-,27-,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+,55+,56+,57+,58-/m1/s1
• InChIKey: PSADFEDOHJXDLC-ZSRIHROJSA-N
• XLogP: -3.01
• TPSA: 412.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.35
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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 [(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162889420) is [(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-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,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C=C1CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO[C@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]2C1.

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

The InChIKey is PSADFEDOHJXDLC-ZSRIHROJSA-N. The full InChI is InChI=1S/C58H92O26/c1-23-10-15-58(53(74)84-51-44(72)40(68)37(65)30(80-51)22-76-48-45(73)41(69)46(29(20-60)79-48)82-49-42(70)38(66)34(62)24(2)77-49)17-16-56(6)25(26(58)18-23)8-9-32-55(5)13-12-33(54(3,4)31(55)11-14-57(32,56)7)81-52-47(35(63)27(61)21-75-52)83-50-43(71)39(67)36(64)28(19-59)78-50/h8,24,26-52,59-73H,1,9-22H2,2-7H3/t24-,26-,27-,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+,55+,56+,57+,58-/m1/s1.

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

[(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1205.35 g/mol, XLogP of -3.01, 13 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bS,8aS,10R,12aR,14bR)-10-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162889420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).