(1S,2S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-9,10,33-trihydroxy-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-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone
PubChem CID: 57409861
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2036048 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-9,10,33-trihydroxy-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-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C39H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGSPAUMJAFWBKC-ZJHWNYOMSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.543 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.419 |
| Compound Name | (1S,2S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-9,10,33-trihydroxy-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-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 716.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.893163200000002 |
| Inchi | InChI=1S/C39H40O13/c1-15-7-8-48-26(40)5-6-27(41)49-13-19-21-12-24-35(3,22-11-23(22)37(24,46)14-50-31(15)42)25-10-18-17-9-20(17)36(4)29(18)30(38(21,25)51-33(19)44)28-16(2)32(43)52-39(28,47)34(36)45/h7,10,17,20,22-25,34,45-47H,5-6,8-9,11-14H2,1-4H3/b15-7+/t17-,20-,22-,23+,24-,25+,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=C8C(=C6)[C@H]9C[C@H]9[C@@]8([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 Serratus (Plant) Rel Props:Source_db:cmaup_ingredients