(9S,27S)-4,21-dimethoxy-10,26-dimethyl-2,18,35-trioxa-10,26-diazaoctacyclo[27.2.2.13,7.19,13.116,20.119,23.017,36.027,34]heptatriaconta-1(31),3,5,7(37),13(36),14,16,19(34),20,22,29,32-dodecaene
PubChem CID: 44143978
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| Compound Synonyms | MLS002473157, SMR001397249, CHEMBL503363, BDBM79337, cid_44143978 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,27S)-4,21-dimethoxy-10,26-dimethyl-2,18,35-trioxa-10,26-diazaoctacyclo[27.2.2.13,7.19,13.116,20.119,23.017,36.027,34]heptatriaconta-1(31),3,5,7(37),13(36),14,16,19(34),20,22,29,32-dodecaene |
| Prediction Hob | 0.0 |
| Target Id | NPT2801 |
| Xlogp | 6.3 |
| Molecular Formula | C36H36N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGGMWDYWFSLMOW-SVBPBHIXSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -7.792 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.917 |
| Compound Name | (9S,27S)-4,21-dimethoxy-10,26-dimethyl-2,18,35-trioxa-10,26-diazaoctacyclo[27.2.2.13,7.19,13.116,20.119,23.017,36.027,34]heptatriaconta-1(31),3,5,7(37),13(36),14,16,19(34),20,22,29,32-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.684419855813957 |
| Inchi | InChI=1S/C36H36N2O5/c1-37-15-13-23-8-12-29-34-32(23)27(37)18-22-7-11-28(39-3)30(19-22)41-25-9-5-21(6-10-25)17-26-33-24(14-16-38(26)2)20-31(40-4)35(42-29)36(33)43-34/h5-12,19-20,26-27H,13-18H2,1-4H3/t26-,27-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C8C(=C(C=C7CCN6C)OC)OC(=C3O8)C=C2)C=C5 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients