[(1S,17S,18S,19S)-18-butanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] butanoate
PubChem CID: 44570429
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| Compound Synonyms | CHEMBL479819 |
|---|---|
| Topological Polar Surface Area | 74.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,17S,18S,19S)-18-butanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C24H29NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XFPKJBMPXIIKGU-ZMUKGBGYSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.71 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.43 |
| Compound Name | [(1S,17S,18S,19S)-18-butanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] butanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 427.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 427.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.857107206451614 |
| Inchi | InChI=1S/C24H29NO6/c1-3-5-20(26)30-19-9-14-7-8-25-12-15-10-17-18(29-13-28-17)11-16(15)22(23(14)25)24(19)31-21(27)6-4-2/h9-11,19,22-24H,3-8,12-13H2,1-2H3/t19-,22-,23+,24+/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)CCC)C4=CC5=C(C=C4C3)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycoris Traubii (Plant) Rel Props:Source_db:cmaup_ingredients