[(2R,3R,5S,7S,8S,9R,10R)-2,7,9-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 5316381
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,5S,7S,8S,9R,10R)-2,7,9-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C35H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUEORTUUXYOYDZ-RHTGQQOTSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.137 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.567 |
| Compound Name | [(2R,3R,5S,7S,8S,9R,10R)-2,7,9-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.344474866666667 |
| Inchi | InChI=1S/C35H42O10/c1-18-25(39)16-24-32(43-21(4)37)30-19(2)26(45-28(40)15-14-23-12-10-9-11-13-23)17-27(42-20(3)36)35(30,8)33(44-22(5)38)31(41)29(18)34(24,6)7/h9-15,24,26-27,30-33,41H,2,16-17H2,1,3-8H3/b15-14+/t24?,26-,27-,30-,31+,32+,33-,35+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)O |
| 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