Sendanolactone
PubChem CID: 15906464
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| Compound Synonyms | Sendanolactone, 64929-59-5, (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione, HY-N1281, AKOS032962368, FS-8920, CS-0016685 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)C(C)CC1C2CCC2C3CC(C)CC3CC21 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CC=CCC[C@H]C=O)O[C@@H][C@@H]5[C@]C)CC[C@H]C=CC=O)[C@@H][C@]6C)CCC=O)C6C)C)))))))))[C@]6C9)C)))))))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)C(O)CC1C2CCC2C3CC(O)OC3CC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(C1)C(=O)C=C1C2CCC2C1CC1OC(=O)CC12 |
| Inchi Key | TZPDGDWBWUZEAM-LPYLZKPHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | sendanolactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC(C)=O, CC(C)=O, CC=C(C)C, COC(C)=O |
| Compound Name | Sendanolactone |
| Exact Mass | 466.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22,24-25H,8,10-14,16H2,1-7H3/t18-,19+,22+,24-,25+,28-,29+,30-/m1/s1 |
| Smiles | CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC(=O)[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)OC1=O)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 Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172360818