(1S,8R,9S,17R)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-(2-phenylethyl)-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11(16),12,14-pentaen-3-one
PubChem CID: 145959221
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| Compound Synonyms | CHEMBL4162856 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8R,9S,17R)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-(2-phenylethyl)-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11(16),12,14-pentaen-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C35H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEJNGOGUKUQYOR-RJVMFPAYSA-N |
| Fcsp3 | 0.2571428571428571 |
| Logs | -4.375 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.237 |
| Compound Name | (1S,8R,9S,17R)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-(2-phenylethyl)-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11(16),12,14-pentaen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4804858651162816 |
| Inchi | InChI=1S/C35H30O8/c1-40-21-12-14-28-25(16-21)26(36)17-22(41-28)11-8-20-9-13-24-29(15-20)43-35-32(38)30(24)31-27(37)18-23(42-34(31)33(35)39)10-7-19-5-3-2-4-6-19/h2-6,9,12-18,30,32-33,35,38-39H,7-8,10-11H2,1H3/t30-,32+,33-,35-/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC4=C(C=C3)[C@@H]5[C@H]([C@H](O4)[C@H](C6=C5C(=O)C=C(O6)CCC7=CC=CC=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients