[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 21159032
Connections displayed (default: 10).
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C35H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATFWAVIPCBNDCK-JVJUJCKXSA-N |
| Fcsp3 | 0.5428571428571428 |
| Logs | -5.016 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.295 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.638022690909092 |
| Inchi | InChI=1S/C35H44O9/c1-19-26(44-28(39)15-14-24-12-10-9-11-13-24)16-17-35(8)30(19)32(42-22(4)37)25-18-27(41-21(3)36)20(2)29(34(25,6)7)31(40)33(35)43-23(5)38/h9-15,25-27,30-33,40H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,30-,31+,32+,33-,35+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients