(+)-1,2-Dehydrotelobine
PubChem CID: 10415402
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| Compound Synonyms | (+)-1,2-dehydrotelobine, (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo(19.9.3.216,19.14,30.110,14.03,8.025,33.028,32)heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaene, (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaene, CHEMBL452663, 68711-78-4 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaene |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C35H32N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRRIBHWRCGOGAF-MHZLTWQESA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -8.563 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.733 |
| Compound Name | (+)-1,2-Dehydrotelobine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.231 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.248287142857145 |
| Inchi | InChI=1S/C35H32N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)OC)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Erecta (Plant) Rel Props:Source_db:cmaup_ingredients