[(1S,2S,3R,5S,7S,8S,10S,14S)-2,10,14-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 5318354
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3R,5S,7S,8S,10S,14S)-2,10,14-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C28H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCZNNEIDEURDED-FPOKQUGOSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.131 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.656 |
| Compound Name | [(1S,2S,3R,5S,7S,8S,10S,14S)-2,10,14-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.894337800000003 |
| Inchi | InChI=1S/C28H40O9/c1-13-10-20(35-16(4)30)25-26(37-18(6)32)24-14(2)19(34-15(3)29)11-22(33)28(24,9)12-21(36-17(5)31)23(13)27(25,7)8/h19-22,24-26,33H,2,10-12H2,1,3-9H3/t19-,20-,21-,22-,24-,25-,26-,28+/m0/s1 |
| Smiles | CC1=C2[C@H](C[C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients