(1R,6R,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-[(2R)-2-methylbutanoyl]-3,13-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
PubChem CID: 134133686
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| Compound Synonyms | CHEMBL3897462 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,6R,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-[(2R)-2-methylbutanoyl]-3,13-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGUMUQTWXOTSOU-OSRYXQSASA-N |
| Fcsp3 | 0.71875 |
| Logs | -5.196 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.248 |
| Compound Name | (1R,6R,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-[(2R)-2-methylbutanoyl]-3,13-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.819032200000002 |
| Inchi | InChI=1S/C32H48O5/c1-11-21(6)25(33)32-27-23(15-13-20(4)5)26(34)30(9,28(32)35)18-22(14-12-19(2)3)31(32,10)17-16-24(37-27)29(7,8)36/h12-13,21-22,24,36H,11,14-18H2,1-10H3/t21-,22+,24-,30-,31-,32+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)[C@]12C3=C(C(=O)[C@](C1=O)(C[C@@H]([C@]2(CC[C@@H](O3)C(C)(C)O)C)CC=C(C)C)C)CC=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients