Zlpmihavswbsmf-djfzvpldsa-
PubChem CID: 10863519
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| Compound Synonyms | ZLPMIHAVSWBSMF-DJFZVPLDSA-, InChI=1/C24H30O9/c1-10(25)7-14-17(28)15-16(21(18(14)29)33-12(3)27)24(6)9-13(32-11(2)26)8-23(4,5)22(24)20(31)19(15)30/h10,13,25,28-29,31H,7-9H2,1-6H3/t10?,13-,24+/m0/s1 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C24H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLPMIHAVSWBSMF-DJFZVPLDSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.484 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.356 |
| Compound Name | Zlpmihavswbsmf-djfzvpldsa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.430514454545457 |
| Inchi | InChI=1S/C24H30O9/c1-10(25)7-14-17(28)15-16(21(18(14)29)33-12(3)27)24(6)9-13(32-11(2)26)8-23(4,5)22(24)20(31)19(15)30/h10,13,25,28-29,31H,7-9H2,1-6H3/t10?,13-,24+/m0/s1 |
| Smiles | CC(CC1=C(C2=C(C(=C1O)OC(=O)C)[C@]3(C[C@H](CC(C3=C(C2=O)O)(C)C)OC(=O)C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients