(1R,8S,9R,17S)-8,17-dihydroxy-12-methoxy-15-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-(2-phenylethyl)-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11,13,15-pentaen-3-one
PubChem CID: 145953340
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| Compound Synonyms | CHEMBL4166316 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,8S,9R,17S)-8,17-dihydroxy-12-methoxy-15-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-(2-phenylethyl)-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11,13,15-pentaen-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C36H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZKHLNJVAKMCRQ-BJGHAWMQSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -2.348 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.316 |
| Compound Name | (1R,8S,9R,17S)-8,17-dihydroxy-12-methoxy-15-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-(2-phenylethyl)-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11,13,15-pentaen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 608.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.566631044444447 |
| Inchi | InChI=1S/C36H32O9/c1-41-21-13-15-27-24(16-21)25(37)17-22(43-27)12-9-20-10-14-28(42-2)34-29(20)31-30-26(38)18-23(11-8-19-6-4-3-5-7-19)44-35(30)33(40)36(45-34)32(31)39/h3-7,10,13-18,31-33,36,39-40H,8-9,11-12H2,1-2H3/t31-,32+,33-,36-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=C4[C@H]5[C@@H]([C@H]([C@@H](C6=C5C(=O)C=C(O6)CCC7=CC=CC=C7)O)OC4=C(C=C3)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients