PubChem CID | 10569 |
Molecular Formula | C20H30O2 |
Structure |
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Synonyms |
ABIETIC ACID
514-10-3 Sylvic acid Abietate l-Abietic acid Rosin Acid 7,13-Abietadien-18-oic acid Kyselina abietova 13-Isopropylpodocarpa-7,13-dien-15-oic acid CCRIS 3183 Abietic acid, technical Abietinic acid EINECS 208-178-3 NSC 25149 UNII-V3DHX33184 (-)-Abietic acid CHEBI:28987 AI3-17273 Abieta-7,13-dien-18-oic acid V3DHX33184 8050-09-7 Abietic Acid, >95% MFCD03423567 NSC-25149 (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)- DTXSID7022047 NSC25149 Podocarpa-7,13-dien-15-oic acid, 13-isopropyl- Abietic Acid, 75% NCGC00166273-01 (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid abieta-7,13-dien-18-oate Kyselina abietova [Czech] Abietic acid dimer (1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid (1R,4AR,4BR,10AR)-1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-1-PHENANTHRENECARBOXYLIC ACID 15522-12-0 Colophonium Kolophonium Highrosin Shiragiku rosin Yellow resin Rondis R WW Wood rosin Rosin WW Hongkong rosin WW Levamisole resinate AbietinsA currencyure Rosin [USP] Bandis G100 Abietic acid, 90% Caswell No. 667 BALS 3A DSSTox_CID_2047 ABIETIC ACID [MI] DSSTox_RID_82575 DSSTox_GSID_47831 SCHEMBL28888 CHEMBL71893 Podocarpa-7, 13-isopropyl- DTXCID202047 EM 3 UNII-88S87KL877 RSWGJHLUYNHPMX-ONCXSQPRSA- BCP14376 EINECS 232-475-7 Tox21_112386 BDBM50442901 KE 709 NSC154789 Podocarpa-7, 13-isopropyl-, dimer s5122 AKOS016036412 88S87KL877 Abietic acid, technical, ~75% (GC) CCG-267495 EPA Pesticide Chemical Code 067205 LMPR0104050001 NSC-154789 (5beta)-abieta-7,13-dien-18-oic acid 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl- )- 1ST40139 AS-35301 DA-50090 NCI60_002007 NS00075578 10248-55-2 C06087 EC 232-475-7 EN300-1699654 A871292 Q321068 WLN: L B666 EU GUTJ A1 EY1&1 KVQ K1 C32BF2BB-9F97-4AF5-8F5E-06BC0EA97E83 F8881-8980 Z1954802293 Abietic acidColeonol; colforsina; colforsine; colforsinum; Boforsin 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R-(1ALPHA,4ABETA,4BALPHA,10A.ALPHA)).- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl-)- 1-Phenanthrenecarboxylic acid,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]- A9H InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 |
IUPAC Name | (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid |
SMILES | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C |
Canonical SMILES | CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C |
InChI | InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 |
InChIKey | RSWGJHLUYNHPMX-ONCXSQPRSA-N |
Molecular Weight | 302.5 g/mol |
XLogP3 | 4.8 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 2 |
Exact Mass | 302.225 |
Monoisotopic Mass | 302.225 |
Topological Polar Surface Area | 37.3 |
Heavy Atom Count | 22 |
Formal Charge | 0 |
Complexity | 542 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 4 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Insect | Gene Symbol | Validation | Reference |
---|---|---|---|
Dendroctonus ponderosae | CYP6BW1 | X | |
Dendroctonus ponderosae | CYP6BW3 | X |