[(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate

C49H80O19 — CID 102035234

About [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate

[(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate (PubChem CID 102035234) has the molecular formula C49H80O19 and a molecular weight of 973.16 g/mol. Its IUPAC name is [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate
• PubChem CID: 102035234
• Molecular Formula: C49H80O19
• Molecular Weight: 973.16 g/mol
• Exact Mass: 972.53
• IUPAC Name: [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-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](O)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/C49H80O19/c1-22-32(55)39(67-41-35(58)33(56)26(53)20-62-41)37(60)43(63-22)66-38-28(19-50)64-42(36(59)34(38)57)65-31-11-12-45(5)29(46(31,6)21-51)10-13-47(7)40(45)27(61-9)16-24-25-17-44(3,4)14-15-49(25,68-23(2)52)30(54)18-48(24,47)8/h16,22,25-43,50-51,53-60H,10-15,17-21H2,1-9H3/t22-,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,45-,46-,47+,48+,49+/m0/s1
• InChIKey: ONROSXCGKQLUGH-CZSSGYGXSA-N
• XLogP: 0.17
• TPSA: 293.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.16
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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 [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate?

The IUPAC name of [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate (CID 102035234) is [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate.

What is the SMILES notation for [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate?

The canonical SMILES for [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-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](O)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 [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate?

The InChIKey is ONROSXCGKQLUGH-CZSSGYGXSA-N. The full InChI is InChI=1S/C49H80O19/c1-22-32(55)39(67-41-35(58)33(56)26(53)20-62-41)37(60)43(63-22)66-38-28(19-50)64-42(36(59)34(38)57)65-31-11-12-45(5)29(46(31,6)21-51)10-13-47(7)40(45)27(61-9)16-24-25-17-44(3,4)14-15-49(25,68-23(2)52)30(54)18-48(24,47)8/h16,22,25-43,50-51,53-60H,10-15,17-21H2,1-9H3/t22-,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,45-,46-,47+,48+,49+/m0/s1.

What are the key properties of [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate?

[(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate has a molecular weight of 973.16 g/mol, XLogP of 0.17, 10 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,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-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] acetate is sourced from PubChem (CID 102035234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).