[(1R,2S,6R,10S,11R,12S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-13-(2-methylpropanoyloxy)-5-oxo-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-2-methylbut-2-enoate
PubChem CID: 162801027
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,12S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-13-(2-methylpropanoyloxy)-5-oxo-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C31H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNKISBVKIGAFCJ-WZMNZSSYSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -4.486 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.288 |
| Compound Name | [(1R,2S,6R,10S,11R,12S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-13-(2-methylpropanoyloxy)-5-oxo-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 558.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.451841600000002 |
| Inchi | InChI=1S/C31H42O9/c1-9-17(4)27(35)39-15-28(8)24-22-11-21(14-38-20(7)32)13-29(36)23(10-18(5)25(29)33)31(22,37)19(6)12-30(24,28)40-26(34)16(2)3/h9-11,16,19,22-24,36-37H,12-15H2,1-8H3/b17-9-/t19-,22+,23-,24-,28-,29-,30+,31-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)OC[C@@]1([C@@H]2[C@]1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)C(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Canescens (Plant) Rel Props:Source_db:cmaup_ingredients