(2S,3S,10Z,17R,18R)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.12,5.011,16.020,24.09,25]pentacosa-1(24),5,7,9(25),11(16),12,14,20,22-nonaene-7,12,14,22-tetrol
PubChem CID: 11296881
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,10Z,17R,18R)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.12,5.011,16.020,24.09,25]pentacosa-1(24),5,7,9(25),11(16),12,14,20,22-nonaene-7,12,14,22-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C42H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEOGCGVNRXJICU-PWKVCOFNSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -3.995 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.882 |
| Compound Name | (2S,3S,10Z,17R,18R)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.12,5.011,16.020,24.09,25]pentacosa-1(24),5,7,9(25),11(16),12,14,20,22-nonaene-7,12,14,22-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 678.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.78854954117647 |
| Inchi | InChI=1S/C42H30O9/c43-23-7-1-20(2-8-23)13-29-30-14-27(47)18-34-37(30)40(42(50-34)22-5-11-25(45)12-6-22)32-16-28(48)19-35-38(32)39(31-15-26(46)17-33(49)36(29)31)41(51-35)21-3-9-24(44)10-4-21/h1-19,39-49H/b29-13-/t39-,40+,41+,42-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C\2/C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Stenophylla (Plant) Rel Props:Source_db:cmaup_ingredients