[(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 163098088
Connections displayed (default: 10).
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C31H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTVQIEIXIJVGKH-MKJYEUDOSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -3.558 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.747 |
| Compound Name | [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 604.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.741979613953491 |
| Inchi | InChI=1S/C31H40O12/c1-15-19(34)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-40-16(2)32,25(37)23(36)22(15)28(31,4)5)20(35)11-21-30(24,14-41-21)43-17(3)33/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20+,21+,23+,24-,25+,26-,29+,30-,31+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@H]([C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients