[(2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate
PubChem CID: 5319535
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C31H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHMYZBJEIMOLSS-HGQDDMMISA-N |
| Fcsp3 | 0.7419354838709677 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.319 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 546.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 546.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.423446200000002 |
| Inchi | InChI=1S/C31H46O8/c1-11-16(2)29(35)39-28-22-13-12-17(3)26(30(22,8)9)24(37-20(6)33)15-31(10)25(38-21(7)34)14-23(36-19(5)32)18(4)27(28)31/h16,22-25,27-28H,4,11-15H2,1-3,5-10H3/t16?,22?,23-,24-,25-,27-,28+,31+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2C(=C)[C@H](C[C@@H]([C@]2(C[C@@H](C3=C(CCC1C3(C)C)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients