(5S)-5-[(4-hydroxyphenyl)methyl]-11-methoxy-6-methyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-20-one
PubChem CID: 154497085
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-[(4-hydroxyphenyl)methyl]-11-methoxy-6-methyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-20-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C27H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YOBFMHSMJZZTDC-FQEVSTJZSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -7.199 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.103 |
| Compound Name | (5S)-5-[(4-hydroxyphenyl)methyl]-11-methoxy-6-methyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-20-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 458.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.396551505882354 |
| Inchi | InChI=1S/C27H26N2O5/c1-29-10-8-17-13-23(32-2)25-26(24(17)20(29)11-15-3-5-18(30)6-4-15)34-22-14-19-16(12-21(22)33-25)7-9-28-27(19)31/h3-6,12-14,20,30H,7-11H2,1-2H3,(H,28,31)/t20-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC=C(C=C4)O)OC5=C(O3)C=C6CCNC(=O)C6=C5)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chionographis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hypoestes Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rhodiola Atuntsuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rhododendron Capitatum (Plant) Rel Props:Source_db:cmaup_ingredients