Palustric acid
| PubChem CID | 443613 |
| Molecular Formula | C20H30O2 |
| Structure |
|
| Synonyms |
PALUSTRIC ACID
1945-53-5 PALUSTRICACID NSC 148945 A2QAG30V3T Podocarpa-8,13-dien-15-oic acid, 13-isopropyl- C12077 AC1L9EWT UNII-A2QAG30V3T Palustrinsaure Palustric NSC-148945 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1a,4ass,10aa)]-; Palustric acid (6CI); Podocarpa-8,13-dien-15-oic acid, 13-isopropyl- (8CI); (1R,4aS,10aR)-1,2,3,4,4a,5,6,9,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid; 8,13-Abietadien-18-oic acid; NSC 148945 SureCN151741 PALUSTRIC ACID [MI] SCHEMBL151741 CHEBI:29660 DTXSID90858759 AKOS040757142 (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1a, 4ab,10aa))- DA-66467 HY-133593 CS-0128314 Q27110213 (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,5,6,9,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R,4AS,10AR)- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1theta-(1alpha,4abeta,10aalpha))- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?,10a?)]-; Palustric acid (6CI); Podocarpa-8,13-dien-15-oic acid, 13-isopropyl- (8CI); (1R,4aS,10aR)-1,2,3,4,4a,5,6,9,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid; 8,13-Abietadien-18-oic acid; NSC 148945 |
Computed Descriptors
| IUPAC Name | (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid |
| SMILES | CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C |
| Canonical SMILES | CC(C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(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/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1 |
| InChIKey | MLBYBBUZURKHAW-MISYRCLQSA-N |
Computed Properties
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| Molecular Weight | 302.5 g/mol |
| XLogP3 | 4.5 |
| 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 | 554 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |