(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 44254520
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| Compound Synonyms | CHEMBL1078216 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C30H48O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDJYRDOKNBKUDY-NIZSJLHKSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.302 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.302 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 584.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.312086400000002 |
| Inchi | InChI=1S/C30H48O9S/c1-17-9-12-30(24(33)34)14-13-27(4)18(22(30)29(17,6)35)7-8-21-25(2)15-19(31)23(32)26(3,16-39-40(36,37)38)20(25)10-11-28(21,27)5/h7,17,19-23,31-32,35H,8-16H2,1-6H3,(H,33,34)(H,36,37,38)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)COS(=O)(=O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients