(5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one
PubChem CID: 5319577
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C35H34N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHOSIUALPXEMTH-MHZLTWQESA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -8.296 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.054 |
| Compound Name | (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.247 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 562.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.377786342857145 |
| Inchi | InChI=1S/C35H34N2O5/c1-21-5-11-28(39-4)30(17-21)40-25-9-6-22(7-10-25)18-27-33-23(13-15-36(27)2)8-12-29-34(33)42-32-20-26-24(19-31(32)41-29)14-16-37(3)35(26)38/h5-12,17,19-20,27H,13-16,18H2,1-4H3/t27-/m0/s1 |
| Smiles | CC1=CC(=C(C=C1)OC)OC2=CC=C(C=C2)C[C@H]3C4=C(CCN3C)C=CC5=C4OC6=C(O5)C=C7CCN(C(=O)C7=C6)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Sasakii (Plant) Rel Props:Source_db:cmaup_ingredients