methyl (1R,4S,15R,16S,19R)-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),12,22-tetraene-4-carboxylate
PubChem CID: 163020272
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4S,15R,16S,19R)-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),12,22-tetraene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H22N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHHCSRDWKLBJFU-KVCGMVBWSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.023 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.709 |
| Compound Name | methyl (1R,4S,15R,16S,19R)-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),12,22-tetraene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3649508482758628 |
| Inchi | InChI=1S/C22H22N2O5/c1-27-19(26)21-7-6-20-5-2-8-24-10-13(14(25)9-20)22(21,18(20)24)12-3-4-15-17(16(12)23-21)29-11-28-15/h2-5,13,18,23H,6-11H2,1H3/t13-,18+,20-,21-,22+/m1/s1 |
| Smiles | COC(=O)[C@]12CC[C@]34CC(=O)[C@@H]5[C@]1([C@H]3N(C5)CC=C4)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