[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] (3S)-3-hydroxybutanoate
PubChem CID: 44570381
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| Compound Synonyms | CHEMBL520424 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AMVDLCRDRNPXIY-SGPJTXGESA-N |
| Fcsp3 | 0.55 |
| Logs | -2.128 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.415 |
| Compound Name | [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 373.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 373.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.206755444444445 |
| Inchi | InChI=1S/C20H23NO6/c1-10(22)4-17(24)27-20-14(23)5-11-2-3-21-8-12-6-15-16(26-9-25-15)7-13(12)18(20)19(11)21/h5-7,10,14,18-20,22-23H,2-4,8-9H2,1H3/t10-,14-,18-,19+,20+/m0/s1 |
| Smiles | C[C@@H](CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O)O |
| 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