(10S,11S,13R,14R,15S)-13-[[(10R,11R,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(4-prop-2-enylphenoxy)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methoxy]-3,4,5,14,20,21,22-heptahydroxy-11-methyl-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione
PubChem CID: 155566576
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4587705 |
|---|---|
| Topological Polar Surface Area | 425.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (10S,11S,13R,14R,15S)-13-[[(10R,11R,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(4-prop-2-enylphenoxy)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methoxy]-3,4,5,14,20,21,22-heptahydroxy-11-methyl-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C49H42O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWYQKKLTEIOVNS-WECYVERMSA-N |
| Fcsp3 | 0.2653061224489796 |
| Logs | -4.301 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.966 |
| Compound Name | (10S,11S,13R,14R,15S)-13-[[(10R,11R,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(4-prop-2-enylphenoxy)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methoxy]-3,4,5,14,20,21,22-heptahydroxy-11-methyl-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1046.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1046.2 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1046.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.218263800000004 |
| Inchi | InChI=1S/C49H42O26/c1-3-4-15-5-7-16(8-6-15)70-49-39(63)43-41(73-45(65)18-10-22(51)31(55)35(59)27(18)29-20(47(67)75-43)12-24(53)33(57)37(29)61)25(71-49)13-68-48-38(62)42-40(14(2)69-48)72-44(64)17-9-21(50)30(54)34(58)26(17)28-19(46(66)74-42)11-23(52)32(56)36(28)60/h3,5-12,14,25,38-43,48-63H,1,4,13H2,2H3/t14-,25+,38+,39+,40-,41+,42-,43+,48+,49+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)OC[C@@H]3[C@@H]4[C@@H]([C@H]([C@@H](O3)OC5=CC=C(C=C5)CC=C)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O2)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients