[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate
PubChem CID: 10580081
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4764432 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C37H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKUVUCGZOWQVGJ-ONHQIENLSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -4.923 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.135 |
| Compound Name | [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 648.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.216435289361703 |
| Inchi | InChI=1S/C37H44O10/c1-19-24(23-12-13-42-17-23)14-25-30(19)37(6)26(15-29(40)46-25)36(5)28(45-21(3)39)16-27(44-20(2)38)35(4)18-43-31(32(35)36)33(37)47-34(41)22-10-8-7-9-11-22/h7-13,17,24-29,31-33,40H,14-16,18H2,1-6H3/t24-,25+,26-,27-,28+,29-,31-,32+,33-,35-,36+,37-/m1/s1 |
| Smiles | CC1=C2[C@H](C[C@H]1C3=COC=C3)O[C@H](C[C@H]4[C@]2([C@@H]([C@H]5[C@@H]6[C@@]4([C@H](C[C@H]([C@]6(CO5)C)OC(=O)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all