Tagalsin H
PubChem CID: 11716476
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| Compound Synonyms | TAGALSIN H, 2-((1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl)acetic acid, 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid, CHEMBL2272137, 862588-86-1 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C19H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWZOZRNYABZXCN-JAQSECSASA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -2.458 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.847 |
| Compound Name | Tagalsin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1867156 |
| Inchi | InChI=1S/C19H30O3/c1-6-17(3)9-10-19(5)14(12-17)7-8-18(4,13(2)20)15(19)11-16(21)22/h6,14-15H,1,7-12H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-/m0/s1 |
| Smiles | CC(=O)[C@]1(CC[C@H]2C[C@@](CC[C@@]2([C@H]1CC(=O)O)C)(C)C=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceriops Tagal (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all