Chloramultilide C
PubChem CID: 24763324
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| Compound Synonyms | chloramultilide C, 1000995-48-1, CHEBI:69790, (1S,2S,4S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone, (1S,2S,4S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo(17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40)tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone, CHEMBL1097992, AKOS032949034, F92713, Q27138133 |
|---|---|
| Topological Polar Surface Area | 212.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,4S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C39H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAOZXVGMCZGLOH-BQPKVCGRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.291 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.347 |
| Compound Name | Chloramultilide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 734.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5071562000000025 |
| Inchi | InChI=1S/C39H42O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20-,21+,22+,23-,24+,33-,34+,35+,36+,37+,38+,39+/m1/s1 |
| Smiles | C/C/1=C\COC(=O)CCC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3(C7=C8[C@]([C@@H]9C[C@@H]9[C@]8(C6)O)([C@H]([C@@]1(C7=C(C(=O)O1)C)O)O)C)OC2=O)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chloranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients