[(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl (E)-3-phenylprop-2-enoate
PubChem CID: 5321675
Connections displayed (default: 10).
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| Topological Polar Surface Area | 184.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C41H52O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRKLRAVZNXASOZ-MWOXOIIXSA-N |
| Fcsp3 | 0.5853658536585366 |
| Logs | -4.889 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.991 |
| Compound Name | [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.336 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 768.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.331315872727273 |
| Inchi | InChI=1S/C41H52O14/c1-21-31(50-22(2)42)18-30-37(53-25(5)45)36-29(20-49-34(48)17-16-28-14-12-11-13-15-28)32(51-23(3)43)19-33(52-24(4)44)41(36,10)39(55-27(7)47)38(54-26(6)46)35(21)40(30,8)9/h11-17,29-33,36-39H,18-20H2,1-10H3/b17-16+/t29-,30+,31+,32+,33+,36+,37-,38-,39+,41-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)COC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| 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