[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,7,9,13-tetraacetyloxy-10,11-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 5321694
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,7,9,13-tetraacetyloxy-10,11-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C37H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZNJMVNXYDZENT-SJYNCOLHSA-N |
| Fcsp3 | 0.5405405405405406 |
| Logs | -4.679 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.543 |
| Compound Name | [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,7,9,13-tetraacetyloxy-10,11-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 682.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.299542844897961 |
| Inchi | InChI=1S/C37H46O12/c1-19-27(49-30(42)16-15-25-13-11-10-12-14-25)18-29(46-22(4)39)36(9)31(19)32(47-23(5)40)26-17-28(45-21(3)38)20(2)37(44,35(26,7)8)33(43)34(36)48-24(6)41/h10-16,26-27,29,31-34,43-44H,1,17-18H2,2-9H3/b16-15+/t26-,27-,29-,31-,32+,33-,34-,36+,37-/m0/s1 |
| Smiles | CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients