(4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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

C36H58O9 — CID 163005901

About (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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

(4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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 163005901) has the molecular formula C36H58O9 and a molecular weight of 634.85 g/mol. Its IUPAC name is (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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: (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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: 163005901
• Molecular Formula: C36H58O9
• Molecular Weight: 634.85 g/mol
• Exact Mass: 634.41
• IUPAC Name: (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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: CC1(C)CC[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@H]3[C@@]4(C)CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
• InChI: InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33+,34-,35-,36-/m1/s1
• InChIKey: WYDPEADEZMZKNM-ARBMNDQKSA-N
• XLogP: 4.03
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.85
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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 (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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 163005901) is (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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 (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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 (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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 CC1(C)CC[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@H]3[C@@]4(C)CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O.

What is the InChIKey of (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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 WYDPEADEZMZKNM-ARBMNDQKSA-N. The full InChI is InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33+,34-,35-,36-/m1/s1.

What are the key properties of (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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?

(4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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 634.85 g/mol, XLogP of 4.03, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-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 163005901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).