[(2S,6S,7S)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
PubChem CID: 5321999
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,6S,7S)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C34H39NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LISHAQDJMDPPOF-HFEPJMNKSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.921 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.086 |
| Compound Name | [(2S,6S,7S)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 653.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 653.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 653.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8113583702127665 |
| Inchi | InChI=1S/C34H39NO12/c1-19(36)42-18-33-24(43-20(2)37)14-15-32(6,41)34(33)27(44-21(3)38)25(31(4,5)47-34)26(45-29(39)22-11-8-7-9-12-22)28(33)46-30(40)23-13-10-16-35-17-23/h7-13,16-17,24-28,41H,14-15,18H2,1-6H3/t24?,25?,26?,27?,28-,32+,33+,34?/m1/s1 |
| Smiles | CC(=O)OC[C@]12[C@@H](C(C3C(C1([C@@](CCC2OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gleditsia Triacanthos (Plant) Rel Props:Source_db:cmaup_ingredients