(21S)-2,13,27-trimethoxy-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),7,10(37),11,13,16,18,25,27,32,35-tridecaene
PubChem CID: 163081149
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (21S)-2,13,27-trimethoxy-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),7,10(37),11,13,16,18,25,27,32,35-tridecaene |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C35H32N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRLSZRJXBFELBU-DEOSSOPVSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -8.903 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.548 |
| Compound Name | (21S)-2,13,27-trimethoxy-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),7,10(37),11,13,16,18,25,27,32,35-tridecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.962947055813954 |
| Inchi | InChI=1S/C35H32N2O6/c1-38-26-9-6-20-15-25-30-22(11-13-37-25)18-29-33(34(30)40-3)43-35-31-21(17-28(39-2)32(35)42-29)10-12-36-24(31)14-19-4-7-23(8-5-19)41-27(26)16-20/h4-9,16-18,24,36H,10-15H2,1-3H3/t24-/m0/s1 |
| Smiles | COC1=C2C=C(CC3=NCCC4=CC5=C(C(=C43)OC)OC6=C7[C@H](CC8=CC=C(O2)C=C8)NCCC7=CC(=C6O5)OC)C=C1 |
| Nring | 9.0 |
| 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 Rhodiola Atuntsuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rhododendron Capitatum (Plant) Rel Props:Source_db:cmaup_ingredients