[13-acetyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] (2E,4E)-undeca-2,4-dienoate
PubChem CID: 6439009
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [13-acetyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] (2E,4E)-undeca-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C33H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONRXYRNHXFYAGT-SQIWNDBBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.91 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.399 |
| Compound Name | [13-acetyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] (2E,4E)-undeca-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.904970200000003 |
| Inchi | InChI=1S/C33H46O10/c1-7-8-9-10-11-12-13-14-15-24(36)41-29-20(3)32(39)23-16-19(2)28(37)31(23,38)17-22(18-34)26(43-40)25(32)27-30(5,6)33(27,29)42-21(4)35/h12-17,20,23,25-27,29,34,38-40H,7-11,18H2,1-6H3/b13-12+,15-14+ |
| Smiles | CCCCCC/C=C/C=C/C(=O)OC1C(C2(C3C=C(C(=O)C3(C=C(C(C2C4C1(C4(C)C)OC(=O)C)OO)CO)O)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ostodes Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients