Cylindrocyclophane D
PubChem CID: 10258912
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cylindrocyclophane D, [(2R,3S,8S,13R,14S,19S)-13-acetyloxy-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate, ((2R,3S,8S,13R,14S,19S)-13-acetyloxy-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaenyl) acetate, CHEMBL3787641, CHEBI:218813 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,8S,13R,14S,19S)-13-acetyloxy-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 11.4 |
| Molecular Formula | C40H60O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISFVAVZOVOHZSB-IUWWWGALSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.003 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.369 |
| Compound Name | Cylindrocyclophane D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.429 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 668.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.694254400000004 |
| Inchi | InChI=1S/C40H60O8/c1-7-9-17-29-19-13-11-15-25(3)40(48-28(6)42)32-23-35(45)38(36(46)24-32)30(18-10-8-2)20-14-12-16-26(4)39(47-27(5)41)31-21-33(43)37(29)34(44)22-31/h21-26,29-30,39-40,43-46H,7-20H2,1-6H3/t25-,26-,29-,30-,39+,40+/m0/s1 |
| Smiles | CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)OC(=O)C)C)CCCC)C(=C2)O)O)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients