Apetalactone
PubChem CID: 12306723
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| Compound Synonyms | Apetalactone, AKOS040740316, AK-693/21159021 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2CC1 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | OC[C@]CCCC[C@H]6[C@][C@@]CC%10))C)[C@H]CC[C@][C@H][C@@]6CC%10))C))CCC=O)O[C@@H]7C)))))))C))))))C))))C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,5S,10S,11S,14R,15S,20R,21S)-5-(hydroxymethyl)-2,8,8,11,14,20,21-heptamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Inchi Key | BWYZTOBVTZACSG-QOAFEPIISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | apetalactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CO |
| Compound Name | Apetalactone |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O3/c1-20-26(4)11-10-22-27(5,21(26)8-9-24(32)33-20)13-14-29(7)23-18-25(2,3)12-16-30(23,19-31)17-15-28(22,29)6/h20-23,31H,8-19H2,1-7H3/t20-,21-,22+,23+,26-,27+,28-,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@]2(CC[C@H]3[C@]([C@@H]2CCC(=O)O1)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Apetalum (Plant) Rel Props:Reference:ISBN:9770972795006