[(2R,3R,4R,7S,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] acetate
PubChem CID: 5321709
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| Topological Polar Surface Area | 122.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,4R,7S,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C28H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNFYHGDAJJBXAT-GTLAPUOFSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.332 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.511 |
| Compound Name | [(2R,3R,4R,7S,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.177938600000001 |
| Inchi | InChI=1S/C28H38O9/c1-13-20(33)12-19-22(35-16(4)30)28-14(2)21(34-15(3)29)10-11-26(28,9)23(36-17(5)31)24(37-18(6)32)27(13,28)25(19,7)8/h13,19,21-24H,2,10-12H2,1,3-9H3/t13-,19+,21+,22-,23+,24+,26+,27?,28?/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients