(4R,13R)-10,19-dimethoxy-5,14-dimethyl-4,13-bis(2-methylpropyl)-12,22-dioxa-5,14-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,8,10,17,19-hexaene
PubChem CID: 330279
Connections displayed (default: 10).
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| Compound Synonyms | NSC317619, NSC-317619 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,13R)-10,19-dimethoxy-5,14-dimethyl-4,13-bis(2-methylpropyl)-12,22-dioxa-5,14-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,8,10,17,19-hexaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H40N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGAMYKIUAQKBTA-LOYHVIPDSA-N |
| Fcsp3 | 0.6 |
| Logs | -7.423 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.528 |
| Compound Name | (4R,13R)-10,19-dimethoxy-5,14-dimethyl-4,13-bis(2-methylpropyl)-12,22-dioxa-5,14-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,8,10,17,19-hexaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.299 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.531458666666669 |
| Inchi | InChI=1S/C30H40N2O4/c1-17(2)15-29-25-19(9-11-31(29)5)13-22(34-8)28-23(25)24-26-20(14-21(33-7)27(24)35-29)10-12-32(6)30(26,36-28)16-18(3)4/h13-14,17-18H,9-12,15-16H2,1-8H3/t29-,30-/m1/s1 |
| Smiles | CC(C)C[C@]12C3=C4C5=C6C(=CC(=C5O1)OC)CCN([C@@]6(OC4=C(C=C3CCN2C)OC)CC(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Geminiflorum (Plant) Rel Props:Source_db:cmaup_ingredients