[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-3,6,6,10,14-pentamethyl-8,13-bis[[(E)-2-methylbut-2-enoyl]oxy]-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
PubChem CID: 44179495
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL553948 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-3,6,6,10,14-pentamethyl-8,13-bis[[(E)-2-methylbut-2-enoyl]oxy]-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C39H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYIJTMQVZGAZIB-DHJRGDPVSA-N |
| Fcsp3 | 0.5641025641025641 |
| Logs | -4.745 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.623 |
| Compound Name | [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-3,6,6,10,14-pentamethyl-8,13-bis[[(E)-2-methylbut-2-enoyl]oxy]-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 676.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.376090844897959 |
| Inchi | InChI=1S/C39H48O10/c1-11-20(3)34(42)47-31-28-27(37(28,9)10)30(45-25(8)40)24(7)32(41)38-19-23(6)33(48-35(43)21(4)12-2)39(38,49-38)18-22(5)29(31)46-36(44)26-16-14-13-15-17-26/h11-18,23-24,27-31,33H,19H2,1-10H3/b20-11+,21-12+,22-18+/t23-,24+,27-,28+,29+,30+,31-,33-,38-,39-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@H](C2(C)C)[C@@H]([C@H](C(=O)[C@@]34C[C@@H]([C@@H]([C@@]3(O4)/C=C(/[C@H]1OC(=O)C5=CC=CC=C5)\C)OC(=O)/C(=C/C)/C)C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all