(9S,11R,15R,17S)-23-Methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaene-3,9,17-triol
PubChem CID: 9548787
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| Compound Synonyms | (9S,11R,15R,17S)-23-Methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaene-3,9,17-triol, CHEBI:36284 |
|---|---|
| Topological Polar Surface Area | 82.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (9S,11R,15R,17S)-23-methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaene-3,9,17-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C26H35NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IMHNVGKPQLKSHM-CZYKHXBRSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.63 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.689 |
| Compound Name | (9S,11R,15R,17S)-23-Methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaene-3,9,17-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.257 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 425.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.351229012903227 |
| Inchi | InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3/t19-,20-,21+,22+/m1/s1 |
| Smiles | COC1=C2C=C(CC[C@@H](C[C@H]3CCC[C@@H](N3)C[C@H](CCC4=CC2=C(C=C4)O)O)O)C=C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients