[(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate

C50H82O18 — CID 162884235

About [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate

[(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate (PubChem CID 162884235) has the molecular formula C50H82O18 and a molecular weight of 971.19 g/mol. Its IUPAC name is [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate.

Molecular Properties

• Compound Name: [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate
• PubChem CID: 162884235
• Molecular Formula: C50H82O18
• Molecular Weight: 971.19 g/mol
• Exact Mass: 970.55
• IUPAC Name: [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate
• SMILES: CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(OC(C)=O)[C@@H](C)C[C@@]2(C)[C@]2(C)CC[C@H]3[C@](C)(CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C50H82O18/c1-23-18-49(9)26(27-19-45(4,5)15-16-50(23,27)68-25(3)53)17-29(61-10)41-46(6)13-12-32(47(7,22-52)31(46)11-14-48(41,49)8)65-43-37(59)35(57)39(30(20-51)64-43)66-44-38(60)40(33(55)24(2)63-44)67-42-36(58)34(56)28(54)21-62-42/h17,23-24,27-44,51-52,54-60H,11-16,18-22H2,1-10H3/t23-,24-,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,46-,47-,48+,49+,50-/m0/s1
• InChIKey: VPOHIHRBJNYFHU-ZBONBIFWSA-N
• XLogP: 1.45
• TPSA: 272.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.19
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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 [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate?

The IUPAC name of [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate (CID 162884235) is [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate.

What is the SMILES notation for [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate?

The canonical SMILES for [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate is CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(OC(C)=O)[C@@H](C)C[C@@]2(C)[C@]2(C)CC[C@H]3[C@](C)(CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]12.

What is the InChIKey of [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate?

The InChIKey is VPOHIHRBJNYFHU-ZBONBIFWSA-N. The full InChI is InChI=1S/C50H82O18/c1-23-18-49(9)26(27-19-45(4,5)15-16-50(23,27)68-25(3)53)17-29(61-10)41-46(6)13-12-32(47(7,22-52)31(46)11-14-48(41,49)8)65-43-37(59)35(57)39(30(20-51)64-43)66-44-38(60)40(33(55)24(2)63-44)67-42-36(58)34(56)28(54)21-62-42/h17,23-24,27-44,51-52,54-60H,11-16,18-22H2,1-10H3/t23-,24-,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,46-,47-,48+,49+,50-/m0/s1.

What are the key properties of [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate?

[(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate has a molecular weight of 971.19 g/mol, XLogP of 1.45, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-13-methoxy-2,2,5,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate is sourced from PubChem (CID 162884235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).