13-O-Cinnamoylbaccatin III
PubChem CID: 5321740
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| Compound Synonyms | 13-O-Cinnamoylbaccatin III, 220932-65-0, Taxuspinanane J, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, HY-N8070, AKOS040760936, DA-69469, CS-0139820 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C40H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPZXDJGRIUOJEB-ODILUHENSA-N |
| Fcsp3 | 0.475 |
| Logs | -4.662 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.721 |
| Compound Name | 13-O-Cinnamoylbaccatin III |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 716.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.160605230769232 |
| Inchi | InChI=1S/C40H44O12/c1-22-27(50-30(44)18-17-25-13-9-7-10-14-25)20-40(47)35(51-36(46)26-15-11-8-12-16-26)33-38(6,28(43)19-29-39(33,21-48-29)52-24(3)42)34(45)32(49-23(2)41)31(22)37(40,4)5/h7-18,27-29,32-33,35,43,47H,19-21H2,1-6H3/b18-17+/t27-,28-,29+,32+,33-,35-,38+,39-,40+/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients