Mulin-11,13-dien-20-oic acid
PubChem CID: 10614343
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| Compound Synonyms | Mulin-11,13-dien-20-oic acid, CHEMBL518139, (3R,3aS,5aS,10aS,10bS)-3-isopropyl-5a,8-dimethyl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid, (3R,3aS,5aS,10aS,10bS)-5a,8-Dimethyl-3-(propan-2-yl)-2,3,4,5,5a,6,10a,10b-octahydrocyclohepta[e]indene-3a(1H)-carboxylic acid, (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLUGUFKIJBWGCW-QQBOBMDFSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Mulin-11,13-dien-20-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.766490000000001 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)15-7-8-17-16-6-5-14(3)9-10-19(16,4)11-12-20(15,17)18(21)22/h5-6,9,13,15-17H,7-8,10-12H2,1-4H3,(H,21,22)/t15-,16+,17+,19-,20+/m1/s1 |
| Smiles | CC1=CC[C@@]2(CC[C@]3([C@H]([C@@H]2C=C1)CC[C@@H]3C(C)C)C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azorella Compacta (Plant) Rel Props:Source_db:cmaup_ingredients