[(4S,5R,7S)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
PubChem CID: 5322130
Connections displayed (default: 10).
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4S,5R,7S)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C33H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYXVZENRQIZTDR-JTCSBRFMSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.136 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.864 |
| Compound Name | [(4S,5R,7S)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.985585381818184 |
| Inchi | InChI=1S/C33H38O11/c1-19(34)39-18-32-27(42-22-13-9-7-10-14-22)24(40-20(2)35)17-31(6,38)33(32)28(41-21(3)36)25(30(4,5)44-33)26(37)29(32)43-23-15-11-8-12-16-23/h7-16,24-25,27-29,38H,17-18H2,1-6H3/t24-,25?,27-,28?,29+,31?,32?,33?/m0/s1 |
| Smiles | CC(=O)OCC12[C@H]([C@H](CC(C13C(C(C(=O)[C@H]2OC4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients