Methyl levopimarate
PubChem CID: 13710755
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| Compound Synonyms | Methyl levopimarate, Methyl levopimarate, (-)-, ZOE40MQK34, Levopimaric acid methyl ester, UNII-ZOE40MQK34, 3513-69-7, Podocarpa-8(14),12-dien-15-oic acid, 13-isopropyl-, methyl ester, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aR,4bS,10aR)-, 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,9,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, METHYL ESTER, (1R-(1.ALPHA.,4A.BETA.,4B.ALPHA.,10A.ALPHA.))-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R-(1alpha,4abeta,4balpha,10aalpha))-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-, Methyl levopimaric acid, SGPKKYHABMKBPF-UYWIDEMCSA-N, Q27896704, methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylate |
|---|---|
| Ghose Rule | True |
| 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 |
| Deep Smiles | COC=O)[C@]C)CCC[C@][C@H]6CCC=CC=CC[C@H]%106)))CC)C))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O2 |
| Scaffold Graph Node Bond Level | C1=CCC2C(=C1)CCC1CCCCC12 |
| Inchi Key | SGPKKYHABMKBPF-UYWIDEMCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl levopimarate |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CCCC(C)=C1, COC(C)=O |
| Compound Name | Methyl levopimarate |
| Exact Mass | 316.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 316.5 |
| Gi Absorption | True |
| 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/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18+,20+,21+/m0/s1 |
| Smiles | CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)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 Pinus Canariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200007/08)15:4<266::aid-ffj908>3.0.co;2-e