(6aS,6bS,8aS,11R,12aR,14aR)-2-hydroxy-3-methoxy-6a,6b,8a,11,14a-pentamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicene-4-carboxylic acid
PubChem CID: 50907763
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| Compound Synonyms | CHEMBL1651339 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6aS,6bS,8aS,11R,12aR,14aR)-2-hydroxy-3-methoxy-6a,6b,8a,11,14a-pentamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C29H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFACGTSGIRUGSE-HVTWXBLKSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -4.212 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.258 |
| Compound Name | (6aS,6bS,8aS,11R,12aR,14aR)-2-hydroxy-3-methoxy-6a,6b,8a,11,14a-pentamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.292183342857146 |
| Inchi | InChI=1S/C29H36O6/c1-15-11-20-26(2,14-19(15)32)7-9-29(5)21-13-17(30)22-16(27(21,3)8-10-28(20,29)4)12-18(31)24(35-6)23(22)25(33)34/h12-13,15,20,31H,7-11,14H2,1-6H3,(H,33,34)/t15-,20-,26+,27+,28+,29-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC(=O)C5=C(C(=C(C=C54)O)OC)C(=O)O)C)C)C)(CC1=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all