15-Amido-3-demethoxy-2alpha,3alpha-methylenedioxyerythroculine
PubChem CID: 16091679
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| Compound Synonyms | CHEMBL465625, 15-amido-3-demethoxy-2alpha,3alpha-methylenedioxyerythroculine, (1S,3R,7S)-17-methoxy-4,6-dioxa-12-azapentacyclo(10.8.0.01,9.03,7.015,20)icosa-8,15,17,19-tetraene-18-carboxamide, (1S,3R,7S)-17-methoxy-4,6-dioxa-12-azapentacyclo[10.8.0.01,9.03,7.015,20]icosa-8,15,17,19-tetraene-18-carboxamide, 15-ADM cpd, BDBM50241746 |
|---|---|
| Topological Polar Surface Area | 74.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3R,7S)-17-methoxy-4,6-dioxa-12-azapentacyclo[10.8.0.01,9.03,7.015,20]icosa-8,15,17,19-tetraene-18-carboxamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C19H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCGHEAJFTHQMHI-SCTDSRPQSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.549 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.539 |
| Compound Name | 15-Amido-3-demethoxy-2alpha,3alpha-methylenedioxyerythroculine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.795949000000001 |
| Inchi | InChI=1S/C19H22N2O4/c1-23-15-6-11-2-4-21-5-3-12-7-16-17(25-10-24-16)9-19(12,21)14(11)8-13(15)18(20)22/h6-8,16-17H,2-5,9-10H2,1H3,(H2,20,22)/t16-,17+,19-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)CCN3[C@]24C[C@@H]5[C@H](C=C4CC3)OCO5)C(=O)N |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients