Cylindrocyclophane B
PubChem CID: 21726857
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| Compound Synonyms | Cylindrocyclophane B, [(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-10,13,21,24,26-pentahydroxy-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)-8,19-dibutyl-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaenyl) acetate, CHEMBL3787195, CHEBI:218801 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-10,13,21,24,26-pentahydroxy-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 | 10.8 |
| Molecular Formula | C38H58O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUTUTERKXLKYNP-KZSBEIIZSA-N |
| Fcsp3 | 0.6578947368421053 |
| Logs | -2.066 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.231 |
| Compound Name | Cylindrocyclophane B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.418 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 626.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.212558333333336 |
| Inchi | InChI=1S/C38H58O7/c1-6-8-16-27-19-13-11-15-25(4)38(45-26(5)39)30-22-33(42)36(34(43)23-30)28(17-9-7-2)18-12-10-14-24(3)37(44)29-20-31(40)35(27)32(41)21-29/h20-25,27-28,37-38,40-44H,6-19H2,1-5H3/t24-,25-,27-,28-,37+,38+/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)O)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