(1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36S,37R)-4,10,33-trihydroxy-1,8,13,28-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: 44445583
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL400647 |
|---|---|
| Topological Polar Surface Area | 209.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36S,37R)-4,10,33-trihydroxy-1,8,13,28-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 | -1.5 |
| Molecular Formula | C39H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSKYQRVGRNHBRL-KQEQHJORSA-N |
| Fcsp3 | 0.6410256410256411 |
| Logs | -4.487 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.427 |
| Compound Name | (1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36S,37R)-4,10,33-trihydroxy-1,8,13,28-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 | 732.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 732.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4064570000000023 |
| Inchi | InChI=1S/C39H40O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,46-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20+,21-,22-,23+,24-,34-,35-,36-,37-,38-,39-/m0/s1 |
| Smiles | C/C/1=C\C(=O)OC[C@@]2([C@H]3C[C@@H]3[C@]4([C@H]2CC5=C(COC(=O)CCC(=O)OC1)C(=O)O[C@]56[C@H]4C[C@@]7([C@H]8C[C@H]8[C@]9(C7=C6C1=C(C(=O)O[C@@]1(C9=O)O)C)C)O)C)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all