[(1S,4S,5R,6R,7S,8R,11R,13S,16S,17R,18S,19R)-4,5,17-trihydroxy-6,14,16,18-tetramethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-8-yl] 2-methylbutanoate
PubChem CID: 5316711
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,4S,5R,6R,7S,8R,11R,13S,16S,17R,18S,19R)-4,5,17-trihydroxy-6,14,16,18-tetramethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-8-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C26H40O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KIYPWLCSVACGST-CFFUMGITSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.162 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.642 |
| Compound Name | [(1S,4S,5R,6R,7S,8R,11R,13S,16S,17R,18S,19R)-4,5,17-trihydroxy-6,14,16,18-tetramethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-8-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.420507600000001 |
| Inchi | InChI=1S/C26H40O8/c1-7-11(2)21(29)34-18-17-14(5)20(28)26(31)23-24(6)15(12(3)8-13(4)19(24)27)9-16(33-22(18)30)25(17,23)10-32-26/h11-20,23,27-28,31H,7-10H2,1-6H3/t11?,12?,13-,14+,15-,16+,17+,18+,19+,20+,23+,24+,25-,26+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](CC5C)C)O)C)OC1=O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients