[(1S,2R,4S,5R,6S,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-12-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 155543098
Connections displayed (default: 10).
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| Compound Synonyms | HQT52a, CHEMBL4525379 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-12-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C32H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVDPFBSRKRPSQB-BPXNELKDSA-N |
| Fcsp3 | 0.59375 |
| Logs | -4.504 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.099 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-12-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.550501090909093 |
| Inchi | InChI=1S/C32H40O12/c1-17-15-23(40-19(3)34)28(43-24(37)14-13-22-11-9-8-10-12-22)31(16-39-18(2)33)29(42-21(5)36)26(41-20(4)35)25-27(38)32(17,31)44-30(25,6)7/h8-14,17,23,25-29,38H,15-16H2,1-7H3/b14-13+/t17-,23+,25-,26+,27-,28+,29-,31+,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)C(O3)(C)C)O)COC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients