methyl (1R,4S,15R,16S,22S)-22-hydroxy-20-oxo-8,10,21-trioxa-5,17-diazaoctacyclo[15.6.3.01,16.04,15.04,22.06,14.07,11.015,19]hexacosa-6(14),7(11),12-triene-5-carboxylate
PubChem CID: 127030265
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| Compound Synonyms | CHEMBL3781849 |
|---|---|
| Topological Polar Surface Area | 97.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4S,15R,16S,22S)-22-hydroxy-20-oxo-8,10,21-trioxa-5,17-diazaoctacyclo[15.6.3.01,16.04,15.04,22.06,14.07,11.015,19]hexacosa-6(14),7(11),12-triene-5-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C23H24N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ODZZMZFWEHWQBP-IAOJDGCZSA-N |
| Fcsp3 | 0.6521739130434783 |
| Rotatable Bond Count | 1.0 |
| Compound Name | methyl (1R,4S,15R,16S,22S)-22-hydroxy-20-oxo-8,10,21-trioxa-5,17-diazaoctacyclo[15.6.3.01,16.04,15.04,22.06,14.07,11.015,19]hexacosa-6(14),7(11),12-triene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 440.158 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 440.158 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.365052400000002 |
| Inchi | InChI=1S/C23H24N2O7/c1-29-19(27)25-15-12(3-4-14-16(15)31-11-30-14)23-13-9-24-8-2-5-20(18(23)24)6-7-21(23,25)22(28,10-20)32-17(13)26/h3-4,13,18,28H,2,5-11H2,1H3/t13?,18-,20+,21+,22-,23-/m0/s1 |
| Smiles | COC(=O)N1C2=C(C=CC3=C2OCO3)[C@@]45[C@]16CC[C@]78[C@@H]4N(CCC7)CC5C(=O)O[C@]6(C8)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients