(2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene
PubChem CID: 101042420
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Norpimarane and Norisopimarane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@H][C@H]C6)CC=C[C@@H]6CCCC6C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H30 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCCCC2C1 |
| Inchi Key | FDBMTUZXDJYWTG-GGXPGOJBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ent-rosadiene |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C |
| Compound Name | (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene |
| Exact Mass | 258.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 258.399 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H30/c1-5-19(4)12-10-15-14(13-19)8-9-17-16(15)7-6-11-18(17,2)3/h5,9,14-16H,1,6-8,10-13H2,2-4H3/t14-,15-,16+,19-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@H]3CCCC(C3=CC[C@H]2C1)(C)C)C=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 Juniperus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701041 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Pseudosabina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700954