(1R,2S,4R,5S,10S,17R,18S)-13-oxo-4-[(1R,2R,9S,12R,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-12-yl]-3-oxa-6,12-diazapentacyclo[8.7.1.02,4.06,18.012,17]octadecane-5-carbonitrile
PubChem CID: 155519700
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| Compound Synonyms | CHEMBL4448421 |
|---|---|
| Topological Polar Surface Area | 83.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4R,5S,10S,17R,18S)-13-oxo-4-[(1R,2R,9S,12R,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-12-yl]-3-oxa-6,12-diazapentacyclo[8.7.1.02,4.06,18.012,17]octadecane-5-carbonitrile |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C31H43N5O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKWKQMBOGBXIFR-PVMPBKHRSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.668 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.738 |
| Compound Name | (1R,2S,4R,5S,10S,17R,18S)-13-oxo-4-[(1R,2R,9S,12R,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-12-yl]-3-oxa-6,12-diazapentacyclo[8.7.1.02,4.06,18.012,17]octadecane-5-carbonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 533.337 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 533.337 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 533.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.141445400000003 |
| Inchi | InChI=1S/C31H43N5O3/c32-15-24-31(23-12-11-19-17-35-21(7-1-9-25(35)37)20-6-4-14-33(23)28(19)20)30(39-31)27-22-8-2-10-26(38)36(22)16-18-5-3-13-34(24)29(18)27/h18-24,27-30H,1-14,16-17H2/t18-,19-,20+,21+,22+,23+,24-,27+,28-,29-,30-,31+/m0/s1 |
| Smiles | C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CC[C@@H]4[C@@]56[C@@H](N7CCC[C@@H]8[C@H]7[C@H]([C@@H]5O6)[C@H]9CCCC(=O)N9C8)C#N)CN2C(=O)C1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients