Enanderinanin J
PubChem CID: 73346849
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| Compound Synonyms | enanderinanin J, ((1R,1'R,2S,2'R,3S,4'S,5R,6S,6'R,7'S,8R,8'R,9R,11S,13R,13'S,14S,14'S,15R,15'S,17'S)-3-acetyloxy-6',7',13,14-tetrahydroxy-9',9',16,16-tetramethyl-7-oxospiro(10,12-dioxahexacyclo(9.8.0.01,15.02,8.05,9.08,13)nonadecane-6,21'-3,5,22-trioxaheptacyclo(12.9.0.01,6.02,17.04,13.08,13.018,23)tricos-18(23)-ene)-15'-yl) acetate, [(1R,1'R,2S,2'R,3S,4'S,5R,6S,6'R,7'S,8R,8'R,9R,11S,13R,13'S,14S,14'S,15R,15'S,17'S)-3-acetyloxy-6',7',13,14-tetrahydroxy-9',9',16,16-tetramethyl-7-oxospiro[10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecane-6,21'-3,5,22-trioxaheptacyclo[12.9.0.01,6.02,17.04,13.08,13.018,23]tricos-18(23)-ene]-15'-yl] acetate, CHEMBL2368527, 476677-49-3 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(1R,1'R,2S,2'R,3S,4'S,5R,6S,6'R,7'S,8R,8'R,9R,11S,13R,13'S,14S,14'S,15R,15'S,17'S)-3-acetyloxy-6',7',13,14-tetrahydroxy-9',9',16,16-tetramethyl-7-oxospiro[10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecane-6,21'-3,5,22-trioxaheptacyclo[12.9.0.01,6.02,17.04,13.08,13.018,23]tricos-18(23)-ene]-15'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C44H56O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSLVTMUJVXHIIJ-AANANRQESA-N |
| Fcsp3 | 0.8863636363636364 |
| Logs | -4.82 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.381 |
| Compound Name | Enanderinanin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 808.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.367 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 808.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0024916 |
| Inchi | InChI=1S/C44H56O14/c1-17(45)52-22-15-20-19-9-14-40(56-31(19)41-24(22)38-12-7-10-36(3,4)26(38)28(47)43(41,50)57-34(38)54-30(20)41)21-16-23(53-18(2)46)25-39-13-8-11-37(5,6)27(39)29(48)44(51)42(25,33(40)49)32(21)55-35(39)58-44/h20-30,32,34-35,47-48,50-51H,7-16H2,1-6H3/t20-,21+,22-,23-,24-,25-,26+,27+,28-,29-,30+,32+,34-,35-,38+,39-,40-,41+,42+,43-,44-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]4(O[C@@H]6O3)O)O)(C)C)C7=C2CC[C@]8(O7)[C@@H]9C[C@@H]([C@H]1[C@@]23CCCC([C@H]2[C@@H]([C@]2([C@]1([C@@H]9O[C@H]3O2)C8=O)O)O)(C)C)OC(=O)C |
| Nring | 17.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients