(12R)-18-hydroxy-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),8(20),13,15,17-hexaene-11-carboxamide
PubChem CID: 102195030
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-18-hydroxy-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),8(20),13,15,17-hexaene-11-carboxamide |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C19H18N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCZVKLBFSDETCO-GFCCVEGCSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.415 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.566 |
| Compound Name | (12R)-18-hydroxy-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),8(20),13,15,17-hexaene-11-carboxamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.122 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.756213630769231 |
| Inchi | InChI=1S/C19H18N2O5/c1-24-11-4-10-5-12-15-9(2-3-21(12)19(20)23)6-14-18(26-8-25-14)17(15)16(10)13(22)7-11/h4-5,7,12,22H,2-3,6,8H2,1H3,(H2,20,23)/t12-/m1/s1 |
| Smiles | COC1=CC2=C[C@@H]3C4=C(CCN3C(=O)N)CC5=C(C4=C2C(=C1)O)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients