[(1S,2R,5S,6S,7S,8S,9S)-5,8-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
PubChem CID: 10579114
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| Compound Synonyms | CHEMBL3609882, InChI=1/C32H37NO9/c1-19-13-14-25(39-20(2)34)31(18-38-28(36)23-12-9-15-33-17-23)27(41-29(37)22-10-7-6-8-11-22)26(40-21(3)35)24-16-32(19,31)42-30(24,4)5/h6-12,15,17,19,24-27H,13-14,16,18H2,1-5H3/t19-,24+,25+,26+,27-,31+,32+/m1/s1 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | BMTPGEBTCFMUIZ-JCQCRPEWSA-N |
| Fcsp3 | 0.53125 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | [(1S,2R,5S,6S,7S,8S,9S)-5,8-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 579.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 579.247 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 579.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8S,9S)-5,8-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.533733771428574 |
| Inchi | InChI=1S/C32H37NO9/c1-19-13-14-25(39-20(2)34)31(18-38-28(36)23-12-9-15-33-17-23)27(41-29(37)22-10-7-6-8-11-22)26(40-21(3)35)24-16-32(19,31)42-30(24,4)5/h6-12,15,17,19,24-27H,13-14,16,18H2,1-5H3/t19-,24+,25+,26+,27-,31+,32+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C5=CN=CC=C5)OC(=O)C |
| Xlogp | 4.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H37NO9 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients