(4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C46H74O16 — CID 162961809

About (4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

(4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 162961809) has the molecular formula C46H74O16 and a molecular weight of 883.08 g/mol. Its IUPAC name is (4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 162961809
• Molecular Formula: C46H74O16
• Molecular Weight: 883.08 g/mol
• Exact Mass: 882.50
• IUPAC Name: (4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: C[C@H]1[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2CC=C2[C@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@]21C
• InChI: InChI=1S/C46H74O16/c1-21-23-10-13-45(7)29(9-8-24-25-18-42(3,4)14-16-46(25,41(55)56)17-15-44(24,45)6)43(23,5)12-11-27(21)59-40-37(31(50)26(48)20-57-40)62-39-35(54)36(30(49)22(2)58-39)61-38-34(53)33(52)32(51)28(19-47)60-38/h8,21-23,25-40,47-54H,9-20H2,1-7H3,(H,55,56)/t21-,22+,23+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40-,43+,44-,45-,46+/m1/s1
• InChIKey: KWCZTCGXRQRLTC-UOBPDPNJSA-N
• XLogP: 1.98
• TPSA: 254.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.08
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 162961809) is (4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

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

The canonical SMILES for (4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is C[C@H]1[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2CC=C2[C@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@]21C.

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

The InChIKey is KWCZTCGXRQRLTC-UOBPDPNJSA-N. The full InChI is InChI=1S/C46H74O16/c1-21-23-10-13-45(7)29(9-8-24-25-18-42(3,4)14-16-46(25,41(55)56)17-15-44(24,45)6)43(23,5)12-11-27(21)59-40-37(31(50)26(48)20-57-40)62-39-35(54)36(30(49)22(2)58-39)61-38-34(53)33(52)32(51)28(19-47)60-38/h8,21-23,25-40,47-54H,9-20H2,1-7H3,(H,55,56)/t21-,22+,23+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40-,43+,44-,45-,46+/m1/s1.

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

(4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 883.08 g/mol, XLogP of 1.98, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 162961809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).