(+)-Atherospermoline
PubChem CID: 177154
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| Compound Synonyms | (+)-Atherospermoline, Atherospermoline, 21008-67-3, CHEBI:10, (1S,14S)-20,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol, CHEMBL500609, C11141, DTXSID30175215, Q27105191, Berbaman-7,12-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1beta)-, 16H-1,24:6,9-Dietheno-11,15-metheno-2H- pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinoline-12,22-diol, 3,4,4a,5,16a,17,18,19-octahydro-21,26-dimethoxy-4,17-dimethyl-, (4aS-(4aR*,16aR*))- |
|---|---|
| Topological Polar Surface Area | 83.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14S)-20,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C36H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGEAUXVPBXUBKN-NSOVKSMOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.487 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.83 |
| Compound Name | (+)-Atherospermoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.585125963636364 |
| Inchi | InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachygone Dasycarpa (Plant) Rel Props:Source_db:cmaup_ingredients