(2S)-2-[1-[(1S,2S,5R,6R,9R,10R,13R,15S,19S)-15,19-dihydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one
PubChem CID: 156015779
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| Compound Synonyms | CHEMBL4640973 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S)-2-[1-[(1S,2S,5R,6R,9R,10R,13R,15S,19S)-15,19-dihydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVGYCYRXWNXMIH-CTAWCJGOSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.532 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.222 |
| Compound Name | (2S)-2-[1-[(1S,2S,5R,6R,9R,10R,13R,15S,19S)-15,19-dihydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.763897400000001 |
| Inchi | InChI=1S/C30H44O5/c1-17-7-9-21(35-25(17)32)18(2)19-11-13-27(5)20(19)8-10-23-28(27,6)14-12-22-26(3,4)30(33)24(31)15-29(22,23)16-34-30/h7,19-24,31,33H,2,8-16H2,1,3-6H3/t19-,20+,21-,22-,23-,24-,27+,28+,29+,30+/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)C(=C)[C@@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@]46C[C@@H]([C@](C5(C)C)(OC6)O)O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients