[(2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 5316421
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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 | 7.0 |
| Iupac Name | [(2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C28H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVSUZWKQQLMVQV-VDDKIFIFSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 8.0 |
| Compound Name | [(2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -3.812437800000002 |
| Inchi | InChI=1S/C28H40O9/c1-13-20(33)10-11-28(9)23(13)24(35-16(4)30)19-12-21(34-15(3)29)14(2)22(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-21,23-26,33H,1,10-12H2,2-9H3/t19?,20-,21-,23-,24+,25+,26-,28+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients