[(2R,3R,4R,7S,10R,11R,14S)-2,3-diacetyloxy-7-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-10-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] acetate
PubChem CID: 5321708
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,4R,7S,10R,11R,14S)-2,3-diacetyloxy-7-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-10-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UALBZGZBNFOOHX-GCSDSZOKSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -5.747 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.392 |
| Compound Name | [(2R,3R,4R,7S,10R,11R,14S)-2,3-diacetyloxy-7-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-10-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6902092000000017 |
| Inchi | InChI=1S/C26H36O8/c1-12-18(30)9-10-24(8)21(33-15(4)28)22(34-16(5)29)25-13(2)19(31)11-17(23(25,6)7)20(26(12,24)25)32-14(3)27/h13,17-18,20-22,30H,1,9-11H2,2-8H3/t13-,17+,18+,20-,21+,22+,24+,25?,26?/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)O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients