Methyl neoabietate
PubChem CID: 13710768
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| Compound Synonyms | METHYL NEOABIETATE, 3310-97-2, Neoabietic acid methyl ester, 0EDG0WM942, UNII-0EDG0WM942, METHYL NEOABIETATE, (+)-, Podocarp-8(14)-en-15-oic acid, 13-isopropylidene-, methyl ester, methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate, Neoabietic acid, methyl ester, 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYLIDENE)-, METHYL ESTER, (1R,4AR,4BS,10AR)-, 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYLIDENE)-, METHYL ESTER, (1R-(1.ALPHA.,4A.BETA.,4B.ALPHA.,10A.ALPHA.))-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, methyl ester, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-, Q27896666, 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYLIDENE)-, METHYL ESTER, (1R-(1ALPHA,4ABETA,4BALPHA,10AALPHA))- |
|---|---|
| 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 | CC1CCC2C(CCC3CCCCC32)C1 |
| Np Classifier Class | Abietane diterpenoids, Podocarpane diterpenoids |
| Deep Smiles | COC=O)[C@]C)CCC[C@][C@H]6CCC=CC=CC)C))CC[C@H]%106)))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(CCC3CCCCC32)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O2 |
| Scaffold Graph Node Bond Level | C=C1C=C2CCC3CCCCC3C2CC1 |
| Inchi Key | XLNYKQDSHLEWFW-UYWIDEMCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | me-neoabietate, methyl neoabiatate, methyl neoabietate, neoabietic acid methyl ester |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC(C)=C(C)C, COC(C)=O |
| Compound Name | Methyl neoabietate |
| 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/h13,17-18H,6-12H2,1-5H3/t17-,18+,20+,21+/m0/s1 |
| Smiles | CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)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 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 - 2. Outgoing r'ship
FOUND_INto/from Pinus Kesiya (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895159