Neoabietadiene
PubChem CID: 443472
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| Compound Synonyms | Neoabietadiene, 57119-12-7, (4aS,4bS,10aS)-1,1,4a-trimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene, CHEBI:29651, DTXSID50332101, MRRHSEMHYVQUFK-CMKODMSKSA-N, LMPR0104050003, Q27110205, (4aS,4bS,10aS)-1,1,4a-Trimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene, Phenanthrene, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a-trimethyl-7-(1-methylethylidene)-, (4aS,4bS,10aS)-, Phenanthrene, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a-trimethyl-7-(1-methylethylidene)-, [4aS-(4a.alpha.,4b.beta.,10a.beta.)]- |
|---|---|
| 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 | CC1CCC2C(CCC3CCCCC32)C1 |
| Np Classifier Class | Abietane diterpenoids, Podocarpane diterpenoids |
| Deep Smiles | CC=CCC[C@H]C=C6)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(CCC3CCCCC32)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,4bS,10aS)-1,1,4a-trimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C=C1C=C2CCC3CCCCC3C2CC1 |
| Inchi Key | MRRHSEMHYVQUFK-CMKODMSKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | neoabietadiene+++ |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC(C)=C(C)C |
| Compound Name | Neoabietadiene |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1 |
| Smiles | CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1865