(9R,10R,11R,14S,15S)-10-ethyl-14-methyl-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadeca-1(16),2-dien-13-one
PubChem CID: 11632127
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (9R,10R,11R,14S,15S)-10-ethyl-14-methyl-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadeca-1(16),2-dien-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFGMIDHPFYCJDM-YZNSQRCTSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -6.276 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.882 |
| Compound Name | (9R,10R,11R,14S,15S)-10-ethyl-14-methyl-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadeca-1(16),2-dien-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 371.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.126394437037039 |
| Inchi | InChI=1S/C22H29NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h10-14,17-18,20H,4-9H2,1-3H3/t11-,12-,13+,14+,17+,18-,20+/m0/s1 |
| Smiles | CC[C@@H]1[C@H]2CCCCN3C2=C(C=C3[C@H]4C[C@@H](C(=O)O4)C)[C@H]5[C@@H]1OC(=O)[C@H]5C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients