methyl (1S,4S,15R,16R,19R,22S)-22-hydroxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4-carboxylate
PubChem CID: 162987016
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,4S,15R,16R,19R,22S)-22-hydroxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H24N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFMJIBZTXMWGAU-NBZNWSEZSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.458 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.366 |
| Compound Name | methyl (1S,4S,15R,16R,19R,22S)-22-hydroxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.929740400000001 |
| Inchi | InChI=1S/C22H24N2O6/c1-28-19(27)21-6-5-20-8-13(25)12-9-24(7-4-15(20)26)18(20)22(12,21)11-2-3-14-17(16(11)23-21)30-10-29-14/h2-3,12,15,18,23,26H,4-10H2,1H3/t12-,15+,18+,20-,21-,22+/m1/s1 |
| Smiles | COC(=O)[C@]12CC[C@]34CC(=O)[C@@H]5[C@]1([C@H]3N(C5)CC[C@@H]4O)C6=C(N2)C7=C(C=C6)OCO7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients