(10S,23S)-18,28,36-trimethoxy-9,24-dimethyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaen-29-ol
PubChem CID: 74787556
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S,23S)-18,28,36-trimethoxy-9,24-dimethyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaen-29-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C37H40N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRMWSCPMGTWKPO-KYJUHHDHSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -5.275 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.943 |
| Compound Name | (10S,23S)-18,28,36-trimethoxy-9,24-dimethyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaen-29-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.289 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.805023666666669 |
| Inchi | InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)16-22-6-9-25(10-7-22)44-33-18-23(8-11-31(33)41-3)17-30-28-21-35(45-34)36(40)37(43-5)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)OC)O)O3)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients