[(1S,4S,5R,6R,7S,11S,12R,13S,17R,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoate
PubChem CID: 44559349
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL508719 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4S,5R,6R,7S,11S,12R,13S,17R,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLEOCIUEZOZFST-BHMDDUQISA-N |
| Fcsp3 | 0.72 |
| Logs | -4.408 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.481 |
| Compound Name | [(1S,4S,5R,6R,7S,11S,12R,13S,17R,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0311364000000016 |
| Inchi | InChI=1S/C25H32O9/c1-10(2)6-15(27)33-18-17-11(3)7-14(26)20(30)23(17,5)22-24-9-32-25(22,31)19(29)12(4)13(24)8-16(28)34-21(18)24/h6-7,12-13,17-22,29-31H,8-9H2,1-5H3/t12-,13+,17-,18-,19-,20+,21-,22-,23-,24-,25-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@]([C@@H]1O)([C@@H]4[C@@]5([C@@H]([C@H]3OC(=O)C=C(C)C)C(=CC(=O)[C@@H]5O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients