(9S,27R)-4,15,20,21,22-pentamethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19,21,23(34),29,32-dodecaene
PubChem CID: 163038350
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,27R)-4,15,20,21,22-pentamethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19,21,23(34),29,32-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C39H44N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEZLZMDHTWLKDD-XZWHSSHBSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -5.679 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.058 |
| Compound Name | (9S,27R)-4,15,20,21,22-pentamethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19,21,23(34),29,32-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 652.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.1104856 |
| Inchi | InChI=1S/C39H44N2O7/c1-40-16-14-25-21-27(42-3)22-33-34(25)29(40)19-24-10-13-31(43-4)32(20-24)47-26-11-8-23(9-12-26)18-30-35-28(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-33/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30+/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@@H]6C7=C(CCN6C)C(=C(C(=C7OC3=CC(=C2)OC)OC)OC)OC)C=C5 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients