Kansuiphorin-A
PubChem CID: 357296
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| Compound Synonyms | Kansuiphorin-A, NSC615486, NSC-615486 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,5S,6R,9S)-4-(2,3-dimethylbutanoyloxy)-12-dodecanoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.5 |
| Molecular Formula | C54H90O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILEDHBXLZDJQHK-VAXSYBDGSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -4.003 |
| Rotatable Bond Count | 33.0 |
| Logd | 6.216 |
| Compound Name | Kansuiphorin-A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.658 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.658 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 883.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.248290999999998 |
| Inchi | InChI=1S/C54H90O9/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-44(55)61-37-42-34-43-46-51(8,9)53(46,63-45(56)33-31-29-27-24-19-17-15-13-11-2)36-40(6)52(48(43)58)35-39(5)49(54(52,60)47(42)57)62-50(59)41(7)38(3)4/h34-35,38,40-41,43,46-47,49,57,60H,10-33,36-37H2,1-9H3/t40?,41?,43-,46?,47+,49-,52?,53?,54-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2C3C(C3(CC(C4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients