(4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C37H58O11 — CID 162847973

About (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162847973) has the molecular formula C37H58O11 and a molecular weight of 678.86 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 162847973
• Molecular Formula: C37H58O11
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.40
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C37H58O11/c1-32(2)12-14-37(30(43)44)15-13-34(4)19(20(37)16-32)8-9-23-33(3)17-21(39)28(48-29-27(42)26(41)25(40)22(18-38)47-29)36(6,31(45)46-7)24(33)10-11-35(23,34)5/h8,20-29,38-42H,9-18H2,1-7H3,(H,43,44)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,29-,33+,34+,35+,36-,37-/m0/s1
• InChIKey: SQWIIRMYXCLTGU-KUYUSZDOSA-N
• XLogP: 3.18
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 162847973) is (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is SQWIIRMYXCLTGU-KUYUSZDOSA-N. The full InChI is InChI=1S/C37H58O11/c1-32(2)12-14-37(30(43)44)15-13-34(4)19(20(37)16-32)8-9-23-33(3)17-21(39)28(48-29-27(42)26(41)25(40)22(18-38)47-29)36(6,31(45)46-7)24(33)10-11-35(23,34)5/h8,20-29,38-42H,9-18H2,1-7H3,(H,43,44)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,29-,33+,34+,35+,36-,37-/m0/s1.

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

(4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 678.86 g/mol, XLogP of 3.18, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-11-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162847973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).