(2R,13S,15S)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-5,7,15-tris(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
PubChem CID: 134130249
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3890177 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,13S,15S)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-5,7,15-tris(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C34H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHJPUXAYMBNMGE-FIZYSSOXSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.902 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.106 |
| Compound Name | (2R,13S,15S)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-5,7,15-tris(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 562.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.454351282926832 |
| Inchi | InChI=1S/C34H42O7/c1-18(2)10-12-21-26(35)22(13-11-19(3)4)29-25(27(21)36)28(37)23-16-32(39-9)17-24-31(7,8)41-33(30(32)38,15-14-20(5)6)34(23,24)40-29/h10-11,14,16,24,35-36H,12-13,15,17H2,1-9H3/t24?,32-,33-,34+/m1/s1 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C[C@]4(CC5[C@]3(O2)[C@@](C4=O)(OC5(C)C)CC=C(C)C)OC)CC=C(C)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients