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

C65H106O31 — CID 162827608

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

[(2S,3S,4S,5R,6R)-5-[(2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162827608) has the molecular formula C65H106O31 and a molecular weight of 1383.53 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-5-[(2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-5-[(2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162827608
• Molecular Formula: C65H106O31
• Molecular Weight: 1383.53 g/mol
• Exact Mass: 1382.67
• IUPAC Name: [(2S,3S,4S,5R,6R)-5-[(2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(C(=O)O[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H]([C@H](O)CO)[C@H](O)[C@@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C65H106O31/c1-25-36(73)50(93-58-51(44(81)47(91-58)28(70)20-66)94-53-41(78)37(74)30(72)24-85-53)46(83)56(86-25)89-35-12-13-62(6)33(61(35,4)5)11-14-64(8)34(62)10-9-26-27-19-60(2,3)15-17-65(27,18-16-63(26,64)7)59(84)96-55-43(80)40(77)49(32(23-69)88-55)92-57-52(45(82)48(90-57)29(71)21-67)95-54-42(79)39(76)38(75)31(22-68)87-54/h9,25,27-58,66-83H,10-24H2,1-8H3/t25-,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+,53-,54+,55+,56-,57-,58+,62-,63+,64-,65-/m1/s1
• InChIKey: LLXRMAAGRUEASO-HNRCQHIPSA-N
• XLogP: -4.72
• TPSA: 491.97 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.53
LogP ≤ 5	-4.72
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

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

The IUPAC name of [(2S,3S,4S,5R,6R)-5-[(2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162827608) is [(2S,3S,4S,5R,6R)-5-[(2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-5-[(2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-5-[(2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(C(=O)O[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H]([C@H](O)CO)[C@H](O)[C@@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H]1O.

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

The InChIKey is LLXRMAAGRUEASO-HNRCQHIPSA-N. The full InChI is InChI=1S/C65H106O31/c1-25-36(73)50(93-58-51(44(81)47(91-58)28(70)20-66)94-53-41(78)37(74)30(72)24-85-53)46(83)56(86-25)89-35-12-13-62(6)33(61(35,4)5)11-14-64(8)34(62)10-9-26-27-19-60(2,3)15-17-65(27,18-16-63(26,64)7)59(84)96-55-43(80)40(77)49(32(23-69)88-55)92-57-52(45(82)48(90-57)29(71)21-67)95-54-42(79)39(76)38(75)31(22-68)87-54/h9,25,27-58,66-83H,10-24H2,1-8H3/t25-,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+,53-,54+,55+,56-,57-,58+,62-,63+,64-,65-/m1/s1.

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

[(2S,3S,4S,5R,6R)-5-[(2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1383.53 g/mol, XLogP of -4.72, 18 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-5-[(2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162827608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).