(1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36R,37R)-10-ethoxy-4,33-dihydroxy-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-9,12,18,22,25,30-hexone
PubChem CID: 57409860
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2036047 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36R,37R)-10-ethoxy-4,33-dihydroxy-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-9,12,18,22,25,30-hexone |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C41H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQSWOLDELFKZRI-VEAVMKOGSA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -4.638 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.957 |
| Compound Name | (1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36R,37R)-10-ethoxy-4,33-dihydroxy-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-9,12,18,22,25,30-hexone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 760.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3114918000000015 |
| Inchi | InChI=1S/C41H44O14/c1-6-53-41-29(18(3)33(45)55-41)30-31-37(5,35(41)47)22-12-23(22)38(31,48)14-26-36(4)21-11-24(21)39(49)16-52-32(44)17(2)9-10-50-27(42)7-8-28(43)51-15-19-20(13-25(36)39)40(26,30)54-34(19)46/h9,21-26,48-49H,6-8,10-16H2,1-5H3/b17-9+/t21-,22-,23+,24+,25-,26+,36+,37+,38+,39+,40+,41+/m1/s1 |
| Smiles | CCO[C@@]12C(=C(C(=O)O1)C)C3=C4[C@@](C2=O)([C@@H]5C[C@@H]5[C@]4(C[C@@H]6[C@@]37C8=C(COC(=O)CCC(=O)OC/C=C(/C(=O)OC[C@@]9([C@H]1C[C@H]1[C@]6([C@H]9C8)C)O)\C)C(=O)O7)O)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients