12-Methoxycalanolide B
PubChem CID: 454256
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| Compound Synonyms | 12-Methoxycalanolide B, (16R,17R,18R)-18-methoxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo(12.4.0.02,7.08,13)octadeca-1(14),2(7),5,8(13),11-pentaen-4-one, (16R,17R,18R)-18-methoxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one, CHEMBL329164, NSC650897, 142632-34-6 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (16R,17R,18R)-18-methoxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C23H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KEWWSURXGADRPV-VLXJIEOASA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -2.875 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.977 |
| Compound Name | 12-Methoxycalanolide B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.608412114285715 |
| Inchi | InChI=1S/C23H28O5/c1-7-8-14-11-16(24)27-22-17(14)21-15(9-10-23(4,5)28-21)20-18(22)19(25-6)12(2)13(3)26-20/h9-13,19H,7-8H2,1-6H3/t12-,13-,19-/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 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients