(1S,3R,7S,10S,12R,14R,15S)-7,15-bis(3,4-dimethoxyphenyl)-19-oxa-4,18-diazahexacyclo[10.6.1.01,9.03,7.010,15.014,18]nonadec-8-en-12-ol
PubChem CID: 162891031
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| Topological Polar Surface Area | 81.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3R,7S,10S,12R,14R,15S)-7,15-bis(3,4-dimethoxyphenyl)-19-oxa-4,18-diazahexacyclo[10.6.1.01,9.03,7.010,15.014,18]nonadec-8-en-12-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C32H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOAPBJMMOXYHAN-DWNBLKMBSA-N |
| Fcsp3 | 0.5625 |
| Logs | -4.971 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.645 |
| Compound Name | (1S,3R,7S,10S,12R,14R,15S)-7,15-bis(3,4-dimethoxyphenyl)-19-oxa-4,18-diazahexacyclo[10.6.1.01,9.03,7.010,15.014,18]nonadec-8-en-12-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 546.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.027216800000003 |
| Inchi | InChI=1S/C32H38N2O6/c1-36-23-7-5-19(13-25(23)38-3)29-9-11-33-27(29)17-32-22(15-29)21-16-30(35,40-32)18-28-31(21,10-12-34(28)32)20-6-8-24(37-2)26(14-20)39-4/h5-8,13-15,21,27-28,33,35H,9-12,16-18H2,1-4H3/t21-,27-,28-,29+,30-,31-,32+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@]23CCN[C@@H]2C[C@@]45C(=C3)[C@H]6C[C@@](O4)(C[C@@H]7[C@]6(CCN57)C8=CC(=C(C=C8)OC)OC)O)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Source_db:cmaup_ingredients