(1R,8R,9S,16R)-4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),13-pentaene-11,12-dione
PubChem CID: 16155009
Connections displayed (default: 10).
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| Topological Polar Surface Area | 235.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,8R,9S,16R)-4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),13-pentaene-11,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C56H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQRZXILSJKXVQV-ZTCOFPSZSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.573 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.972 |
| Compound Name | (1R,8R,9S,16R)-4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),13-pentaene-11,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 920.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 920.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 920.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.199857382608696 |
| Inchi | InChI=1S/C56H40O13/c57-28-9-1-24(2-10-28)43-45-35(17-32(61)20-38(45)64)49-47-37(19-34(63)22-41(47)68-55(49)26-5-13-30(59)14-6-26)48(43)52-44(25-3-11-29(58)12-4-25)46-36(18-33(62)21-39(46)65)50-51-42(23-40(66)54(67)53(51)52)69-56(50)27-7-15-31(60)16-8-27/h1-23,43-44,48-50,52,55-65H/t43-,44-,48-,49-,50-,52-,55+,56+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@H]([C@@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@H]7[C@@H](C8=C(C=C(C=C8O)O)[C@H]9[C@@H](OC1=CC(=O)C(=O)C7=C91)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kobresia Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients