[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-13-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
PubChem CID: 44179419
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL555261 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| 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-9-hydroxy-3,6,6,10,14-pentamethyl-13-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C32H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXZPVULUCINOMS-JCBCUGBJSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.426 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.727 |
| Compound Name | [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-13-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 572.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.426809000000002 |
| Inchi | InChI=1S/C32H44O9/c1-11-15(3)28(36)39-25-22-21(30(22,9)10)24(38-20(8)33)19(7)26(35)31-14-18(6)27(40-29(37)16(4)12-2)32(31,41-31)13-17(5)23(25)34/h11-13,18-19,21-25,27,34H,14H2,1-10H3/b15-11+,16-12+,17-13+/t18-,19+,21-,22+,23+,24+,25-,27-,31-,32-/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]1O)\C)OC(=O)/C(=C/C)/C)C)C)OC(=O)C |
| Nring | 4.0 |
| 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