(16S)-16-ethyl-16-hydroxy-18-oxa-1,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,13,15(20)-heptaene-17,21-dione
PubChem CID: 6610322
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| Compound Synonyms | Bio2_000264, UPCMLD-DP062, BSPBio_001544, KBioGR_000264, KBioSS_000264, CHEMBL228078, SCHEMBL13818727, UPCMLD-DP062:001, KBio2_000264, KBio2_002832, KBio2_005400, KBio3_000527, KBio3_000528, Bio2_000744, HMS1361N06, HMS1989N06, HMS3402N06, CCG-208166, IDI1_034014, NCGC00161628-01, NCGC00161628-02, NCGC00161628-03, NCGC00161628-04, SR-05000002363, SR-05000002363-2, BRD-K57055976-001-02-7 |
|---|---|
| Topological Polar Surface Area | 79.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (16S)-16-ethyl-16-hydroxy-18-oxa-1,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,13,15(20)-heptaene-17,21-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT93, NPT46, NPT94, NPT60, NPT151, NPT501 |
| Xlogp | 1.3 |
| Molecular Formula | C20H16N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSVOWNIXMSYPLB-FQEVSTJZSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.972 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.181 |
| Compound Name | (16S)-16-ethyl-16-hydroxy-18-oxa-1,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,13,15(20)-heptaene-17,21-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.298104215384615 |
| Inchi | InChI=1S/C20H16N2O4/c1-2-20(25)14-8-12-9-16-17(7-11-5-3-4-6-15(11)21-16)22(12)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 |
| Smiles | CC[C@@]1(C2=C(COC1=O)C(=O)N3C(=C2)CC4=NC5=CC=CC=C5C=C43)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients