(4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C49H78O18 — CID 124903551

About (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 124903551) has the molecular formula C49H78O18 and a molecular weight of 955.14 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 124903551
• Molecular Formula: C49H78O18
• Molecular Weight: 955.14 g/mol
• Exact Mass: 954.52
• IUPAC Name: (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC(=O)OC[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)CC[C@]34C)[C@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C49H78O18/c1-23-32(53)39(67-40-35(56)33(54)27(52)20-62-40)37(58)42(63-23)66-38-28(21-61-24(2)51)64-41(36(57)34(38)55)65-31-12-13-45(5)29(46(31,6)22-50)11-14-48(8)30(45)10-9-25-26-19-44(3,4)15-17-49(26,43(59)60)18-16-47(25,48)7/h9,23,26-42,50,52-58H,10-22H2,1-8H3,(H,59,60)/t23-,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,45+,46+,47-,48-,49+/m1/s1
• InChIKey: JDQAJUDONPAIME-AACQMNLLSA-N
• XLogP: 1.92
• TPSA: 280.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.14
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 124903551) is (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC(=O)OC[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)CC[C@]34C)[C@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is JDQAJUDONPAIME-AACQMNLLSA-N. The full InChI is InChI=1S/C49H78O18/c1-23-32(53)39(67-40-35(56)33(54)27(52)20-62-40)37(58)42(63-23)66-38-28(21-61-24(2)51)64-41(36(57)34(38)55)65-31-12-13-45(5)29(46(31,6)22-50)11-14-48(8)30(45)10-9-25-26-19-44(3,4)15-17-49(26,43(59)60)18-16-47(25,48)7/h9,23,26-42,50,52-58H,10-22H2,1-8H3,(H,59,60)/t23-,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,45+,46+,47-,48-,49+/m1/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 955.14 g/mol, XLogP of 1.92, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 124903551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).