[(1S,2R,6S,7R,9R,10R,11S,12S,15S,16S)-10-acetyloxy-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
PubChem CID: 44567004
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| Compound Synonyms | CHEMBL447745 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,6S,7R,9R,10R,11S,12S,15S,16S)-10-acetyloxy-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C32H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFQUEPTUVAUUGK-MAGBKWLRSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.65 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.486 |
| Compound Name | [(1S,2R,6S,7R,9R,10R,11S,12S,15S,16S)-10-acetyloxy-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.054909800000003 |
| Inchi | InChI=1S/C32H42O9/c1-15-14-24(40-28(36)16(15)2)31(7,37)21-9-8-19-25-20(12-13-29(19,21)5)30(6)22(35)10-11-23(38-17(3)33)32(30)27(41-32)26(25)39-18(4)34/h10-11,19-21,23-27,37H,8-9,12-14H2,1-7H3/t19-,20-,21-,23-,24+,25-,26+,27+,29-,30-,31+,32+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6OC(=O)C)C)O5)OC(=O)C)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iochroma Australe (Plant) Rel Props:Source_db:cmaup_ingredients