(+)-2'-Norcocsuline
PubChem CID: 44559018
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| Compound Synonyms | (+)-2'-norcocsuline, (8S,21S)-27-methoxy-7-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),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol, (8S,21S)-27-methoxy-7-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),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol, CHEMBL443331, 39986-72-6 |
|---|---|
| Topological Polar Surface Area | 72.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,21S)-27-methoxy-7-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),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C34H32N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVICOTFUCGWABJ-UIOOFZCWSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -5.134 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.83 |
| Compound Name | (+)-2'-Norcocsuline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.231 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0989325317073195 |
| Inchi | InChI=1S/C34H32N2O5/c1-36-12-10-21-16-29-30-18-24(21)26(36)14-20-5-8-27(37)28(15-20)39-23-6-3-19(4-7-23)13-25-32-22(9-11-35-25)17-31(38-2)33(40-29)34(32)41-30/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1 |
| Smiles | CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachygone Dasycarpa (Plant) Rel Props:Source_db:cmaup_ingredients