12-Acetoxycalanolide A
PubChem CID: 454254
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| Compound Synonyms | 12-Acetoxycalanolide A, (+)-12-Acetoxycalanolide A, 142566-59-4, NSC 674897, NSC674897, 2H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, 12-(acetyloxy)-11,12-dihydro-6,6,10,11-tetramethyl-4-propyl-, (10R-(10alpha,11beta,12alpha))-, CHEMBL93010, (+-)-Calanolide A 12-acetate, DTXSID90162085, UVGXEFBQPYOCKP-IZDJOXEWSA-N, NSC-674897, (tetramethyl-oxo-propyl-[?]yl) acetate, [(4R,5R,6S)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate, 2H,6H,10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one, 12-(acetyloxy)-11,12-dihydro-6,6,10,11-tetramethyl-4-propyl-, [10R-(10.alpha.,11.beta.,12.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4R,5R,6S)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C24H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVGXEFBQPYOCKP-IZDJOXEWSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.804 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.733 |
| Compound Name | 12-Acetoxycalanolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.723655066666668 |
| Inchi | InChI=1S/C24H28O6/c1-7-8-15-11-17(26)29-23-18(15)22-16(9-10-24(5,6)30-22)21-19(23)20(28-14(4)25)12(2)13(3)27-21/h9-13,20H,7-8H2,1-6H3/t12-,13-,20+/m1/s1 |
| Smiles | CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients