(1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,13R,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-13-methoxy-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 132577493
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| Compound Synonyms | CHEMBL4084803 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,13R,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-13-methoxy-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C31H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFAWMZASYJVQGW-LTIWVYCZSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.617 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.655 |
| Compound Name | (1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,13R,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-13-methoxy-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5609578000000015 |
| Inchi | InChI=1S/C31H48O6/c1-17-8-11-31(26(35)36)13-12-29(5)19(23(31)18(17)2)14-21(37-7)24-27(3)15-20(33)25(34)28(4,16-32)22(27)9-10-30(24,29)6/h14,18,20-25,32-34H,1,8-13,15-16H2,2-7H3,(H,35,36)/t18-,20+,21+,22+,23-,24+,25-,27-,28-,29+,30+,31-/m0/s1 |
| Smiles | C[C@@H]1[C@H]2C3=C[C@H]([C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients