(1R,2S,11S,14R,15R,19S,20R)-6-acetyloxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carboxylic acid
PubChem CID: 21628397
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,11S,14R,15R,19S,20R)-6-acetyloxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C28H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYVIFQCKJVUHRE-PCYQIRQTSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.423 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.149 |
| Compound Name | (1R,2S,11S,14R,15R,19S,20R)-6-acetyloxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.664908854545455 |
| Inchi | InChI=1S/C28H38O5/c1-17(29)32-19-7-8-20-18(15-19)16-23-26(3)13-9-22-25(2,11-6-12-27(22,4)24(30)31)21(26)10-14-28(23,5)33-20/h7-8,15,21-23H,6,9-14,16H2,1-5H3,(H,30,31)/t21-,22-,23+,25-,26-,27+,28+/m1/s1 |
| Smiles | CC(=O)OC1=CC2=C(C=C1)O[C@]3(CC[C@@H]4[C@]5(CCC[C@]([C@@H]5CC[C@]4([C@@H]3C2)C)(C)C(=O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients