[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-[(E)-3-phenylprop-2-enoyl]oxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 44566209
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| Compound Synonyms | CHEMBL450811 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-[(E)-3-phenylprop-2-enoyl]oxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C44H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEONKXWOPFGSRC-JKLVBJNOSA-N |
| Fcsp3 | 0.4318181818181818 |
| Logs | -5.798 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.883 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-[(E)-3-phenylprop-2-enoyl]oxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 738.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.920263244444447 |
| Inchi | InChI=1S/C44H50O10/c1-26-34(53-36(48)21-19-31-15-11-9-12-16-31)23-24-44(8)39(26)40(50-28(3)45)33-25-35(54-37(49)22-20-32-17-13-10-14-18-32)27(2)38(43(33,6)7)41(51-29(4)46)42(44)52-30(5)47/h9-22,33-35,39-42H,1,23-25H2,2-8H3/b21-19+,22-20+/t33-,34-,35-,39-,40+,41+,42-,44+/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=C/C4=CC=CC=C4)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients