(1R,12R,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-11-one
PubChem CID: 101730883
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| Topological Polar Surface Area | 60.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,12R,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKVHXLFGCIDETB-JYJIFUJCSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.544 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.869 |
| Compound Name | (1R,12R,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3441099428571435 |
| Inchi | InChI=1S/C22H24N2O4/c1-11(25)15-9-28-10-16-14(15)8-18-21-19(22(26)20(16)24(18)3)13-6-5-12(27-4)7-17(13)23(21)2/h5-7,9,14,16,18,20H,8,10H2,1-4H3/t14-,16+,18+,20+/m0/s1 |
| Smiles | CC(=O)C1=COC[C@@H]2[C@H]1C[C@@H]3C4=C(C5=C(N4C)C=C(C=C5)OC)C(=O)[C@@H]2N3C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients