(4R,4aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 5318932
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | VYPAPFHUHDWCBI-FOXXFQRSSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | (4R,4aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.381 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 552.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,4aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -8.062235200000002 |
| Inchi | InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24?,25?,27+,32-,33?,34+,35-/m0/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CCC3(C2=CCC4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C |
| Xlogp | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C35H52O5 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients