(4aS,10aS)-2,3,4,4a,10,10a-Hexahydro-7-hydroxy-1,1,4a-trimethyl-8-(1-methylethyl)-9(1H)-phenanthrenone
PubChem CID: 484444
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| Compound Synonyms | DTXSID901112693, 13476-32-9, (4aS,10aS)-2,3,4,4a,10,10a-Hexahydro-7-hydroxy-1,1,4a-trimethyl-8-(1-methylethyl)-9(1H)-phenanthrenone, 7-Oxototarol, AYKJSPZJUSBRBO-OXJNMPFZSA-N, DTXCID501544296, (4aS,10aS)-7-hydroxy-8-isopropyl-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one, 13-Hydroxytotara-8,11,13-trien-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Totarane diterpenoids |
| Deep Smiles | O=CC[C@H]CC)C)CCC[C@@]6cc%10cCC)C))cO)cc6))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aS)-7-hydroxy-1,1,4a-trimethyl-8-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2c2ccccc21 |
| Inchi Key | AYKJSPZJUSBRBO-OXJNMPFZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 7-oxototarol |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | (4aS,10aS)-2,3,4,4a,10,10a-Hexahydro-7-hydroxy-1,1,4a-trimethyl-8-(1-methylethyl)-9(1H)-phenanthrenone |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| 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/C20H28O2/c1-12(2)17-14(21)8-7-13-18(17)15(22)11-16-19(3,4)9-6-10-20(13,16)5/h7-8,12,16,21H,6,9-11H2,1-5H3/t16-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C=CC2=C1C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O |
| 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 Juniperus Recurva (Plant) Rel Props:Reference:ISBN:9788172362461