Dehydroapateline
PubChem CID: 44559250
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| Compound Synonyms | dehydroapateline, (21S)-27-methoxy-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-tridecaen-13-ol, (21S)-27-methoxy-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-tridecaen-13-ol, CHEMBL390616 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (21S)-27-methoxy-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-tridecaen-13-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C34H30N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUUXXMNWOPUALW-SANMLTNESA-N |
| Fcsp3 | 0.2647058823529412 |
| Logs | -8.64 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.701 |
| Compound Name | Dehydroapateline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.03603333170732 |
| Inchi | InChI=1S/C34H30N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,26,37H,9-14H2,1-2H3/t26-/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)O)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients