1-[(9S,11R)-2'-acetyl-1',3,7',10',16-pentahydroxy-9-methylspiro[8,12-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-11,6'-benzo[c]chromene]-4-yl]ethanone
PubChem CID: 10347975
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(9S,11R)-2'-acetyl-1',3,7',10',16-pentahydroxy-9-methylspiro[8,12-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-11,6'-benzo[c]chromene]-4-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C32H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFKRJFSGIZBCLS-AJQTZOPKSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.956 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.486 |
| Compound Name | 1-[(9S,11R)-2'-acetyl-1',3,7',10',16-pentahydroxy-9-methylspiro[8,12-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-11,6'-benzo[c]chromene]-4-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7616679428571445 |
| Inchi | InChI=1S/C32H24O10/c1-13(33)15-4-9-20-25(29(15)38)24-18(36)8-11-22-28(24)31(3,40-20)12-32(42-22)27-19(37)7-6-17(35)23(27)26-21(41-32)10-5-16(14(2)34)30(26)39/h4-11,35-39H,12H2,1-3H3/t31-,32+/m0/s1 |
| Smiles | CC(=O)C1=C(C2=C(C=C1)O[C@]3(C[C@]4(C5=C(C=CC(=C5C6=C(O4)C=CC(=C6O)C(=O)C)O)O)OC7=C3C2=C(C=C7)O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients