(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-13-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
PubChem CID: 11967161
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL448979 |
|---|---|
| Topological Polar Surface Area | 289.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-13-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C38H34O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJVZAWXMSBYNOA-QIQBJWHXSA-N |
| Fcsp3 | 0.2894736842105263 |
| Logs | -4.066 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.927 |
| Compound Name | (10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-13-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.175 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.175 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 778.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.692809257142861 |
| Inchi | InChI=1S/C38H34O18/c1-12-26(42)25-18(39)10-21(14-4-6-15(51-3)7-5-14)53-34(25)13(2)33(12)56-38-32(48)31(47)35-22(54-38)11-52-36(49)16-8-19(40)27(43)29(45)23(16)24-17(37(50)55-35)9-20(41)28(44)30(24)46/h4-9,21-22,31-32,35,38,40-48H,10-11H2,1-3H3/t21-,22+,31+,32+,35+,38-/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@H]4[C@H](O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)O)O)C)O[C@@H](CC2=O)C7=CC=C(C=C7)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients