(1R,2R,3R,9S,10R,17R)-3,9-bis(3,5-dihydroxyphenyl)-2,17-bis(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,14-diol
PubChem CID: 5321548
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 171.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,3R,9S,10R,17R)-3,9-bis(3,5-dihydroxyphenyl)-2,17-bis(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,14-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C42H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZJCBMGFNKFEGC-ZLRWBULTSA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1R,2R,3R,9S,10R,17R)-3,9-bis(3,5-dihydroxyphenyl)-2,17-bis(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,14-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 680.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 680.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.627948741176471 |
| Inchi | InChI=1S/C42H32O9/c43-23-5-1-19(2-6-23)34-31-17-25(45)9-10-30(31)37-39-33(51-42(37)22-13-28(48)16-29(49)14-22)18-32(50)38-36(21-11-26(46)15-27(47)12-21)35(40(34)41(38)39)20-3-7-24(44)8-4-20/h1-18,34-37,40,42-50H/t34-,35+,36+,37-,40+,42-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@@H]3[C@@H](C4=C(C=CC(=C4)O)[C@H]5[C@H](OC6=C5C3=C([C@H]2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients