Picras-1-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-di-hydroxy-3,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-
PubChem CID: 460523
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-benzoyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate, methyl benzoyloxy-dihydroxy-dimethyl-dioxo-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]carboxylate, Picras-1-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-di- hydroxy-3,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-, Picras-1-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-di-hydroxy-3,16-dioxo-, methyl ester, (11beta,12alpha,15beta)- |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-benzoyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C34H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHFGKHHBXLUOJV-WIJDBDPYSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.267 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.269 |
| Compound Name | Picras-1-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-di-hydroxy-3,16-dioxo-, methyl ester, (11beta,12alpha,15beta)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 704.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.990303600000004 |
| Inchi | InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3/t13-,15-,17+,18+,20+,21-,22+,23+,24+,25+,26+,27-,30+,32-,33+,34?/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients