Abieta-6,8,11,13-tetraen-12-yl acetate
PubChem CID: 608853
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| Compound Synonyms | XTWXYNPMQDYPJA-UHFFFAOYSA-N, Abieta-6,8,11,13-tetraen-12-yl acetate #, Podocarpa-6,8,11,13-tetraen-12-ol, 13-isopropyl-, acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids, Totarane diterpenoids |
| Deep Smiles | CC=O)Occcccc6CC)C))))C=CCC6C)CCCC6C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2c2ccccc21 |
| Inchi Key | XTWXYNPMQDYPJA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | podocarpa-6,8,11,13-tetraen-12-ol,13-isopropyl-, acetate |
| Esol Class | Poorly soluble |
| Functional Groups | cC=CC, cOC(C)=O |
| Compound Name | Abieta-6,8,11,13-tetraen-12-yl acetate |
| Exact Mass | 326.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 326.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H30O2/c1-14(2)17-12-16-8-9-20-21(4,5)10-7-11-22(20,6)18(16)13-19(17)24-15(3)23/h8-9,12-14,20H,7,10-11H2,1-6H3 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)C)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699267