(3S,10R,11R,13S)-10-ethyl-11-hydroxy-13-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-15-oxa-4-azatetracyclo[7.6.1.01,12.04,16]hexadec-9(16)-en-14-one
PubChem CID: 5320344
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,10R,11R,13S)-10-ethyl-11-hydroxy-13-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-15-oxa-4-azatetracyclo[7.6.1.01,12.04,16]hexadec-9(16)-en-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQNPGXKKPJKNFG-KJJHETIFSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.561 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.879 |
| Compound Name | (3S,10R,11R,13S)-10-ethyl-11-hydroxy-13-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-15-oxa-4-azatetracyclo[7.6.1.01,12.04,16]hexadec-9(16)-en-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5088504000000005 |
| Inchi | InChI=1S/C22H31NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-22(19(14)23)17(18(13)24)12(3)21(26)28-22/h11-13,15-18,24H,4-10H2,1-3H3/t11-,12-,13+,15-,16-,17?,18+,22?/m0/s1 |
| Smiles | CC[C@H]1[C@H](C2[C@@H](C(=O)OC23C[C@H](N4C3=C1CCCC4)[C@@H]5C[C@@H](C(=O)O5)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients