(1R,16R)-10,26-dimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaen-9-ol
PubChem CID: 10054414
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| Topological Polar Surface Area | 72.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,16R)-10,26-dimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaen-9-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C37H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFDYJYLNQVQKBP-VSGBNLITSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -5.752 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.812 |
| Compound Name | (1R,16R)-10,26-dimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.587624466666669 |
| Inchi | InChI=1S/C37H38N2O6/c1-38-14-12-24-19-31(42-4)35-37-33(24)27(38)16-21-5-8-26(9-6-21)44-36-32-23(18-30(41-3)34(36)40)11-13-39(2)28(32)17-22-7-10-29(45-37)25(15-22)20-43-35/h5-10,15,18-19,27-28,40H,11-14,16-17,20H2,1-4H3/t27-,28-/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C7[C@@H](CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6O)OC)C)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients