methyl (E)-9-[[(1S,2S,3S,5S,6R,8R,9S,13R,14S,15R)-3-acetyloxy-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-10-oxodec-8-enoate
PubChem CID: 162658545
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| Compound Synonyms | CHEMBL4760171 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (E)-9-[[(1S,2S,3S,5S,6R,8R,9S,13R,14S,15R)-3-acetyloxy-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-10-oxodec-8-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C33H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTWRBJCSDVODIP-RTFODAIVSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 13.0 |
| Compound Name | methyl (E)-9-[[(1S,2S,3S,5S,6R,8R,9S,13R,14S,15R)-3-acetyloxy-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-10-oxodec-8-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.309 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 602.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.722270200000002 |
| Inchi | InChI=1S/C33H46O10/c1-18(35)41-22-16-21-20(15-19(17-34)11-8-6-5-7-9-12-23(36)40-4)26(37)32-24(22)31-14-10-13-30(2,3)25(31)27(38)33(32,39)43-29(31)42-28(21)32/h11,17,20-22,24-25,27-29,38-39H,5-10,12-16H2,1-4H3/b19-11+/t20-,21+,22+,24+,25-,27+,28+,29?,31-,32+,33+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@H](C(=O)[C@]34[C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]3(OC6O[C@H]42)O)O)(C)C)C/C(=C\CCCCCCC(=O)OC)/C=O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients