[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-methylbut-2-enoate
PubChem CID: 5316404
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C27H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAHCEBXQSWHLBS-YBMASWRGSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.458 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.048 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0083642000000013 |
| Inchi | InChI=1S/C27H38O10/c1-12(2)8-18(31)36-23-21-25(7,16(30)9-17-26(21,11-35-17)37-14(4)28)22(33)20(32)19-13(3)15(29)10-27(23,34)24(19,5)6/h8,15-17,20-21,23,29-30,32,34H,9-11H2,1-7H3/t15-,16-,17+,20+,21-,23-,25+,26-,27+/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]1O)O)OC(=O)C=C(C)C)(CO4)OC(=O)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients