Calafatimine
PubChem CID: 442184
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| Compound Synonyms | Calafatimine, 77793-42-1, (14R)-9,20,21,25,34-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene, C09369, Calfatimine, CHEBI:3300, DTXSID80331763, NS00094818, Q27106015 |
|---|---|
| Topological Polar Surface Area | 80.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (14R)-9,20,21,25,34-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C38H40N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQYWPFJBVAHLLO-GDLZYMKVSA-N |
| Fcsp3 | 0.3421052631578947 |
| Logs | -6.969 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.937 |
| Compound Name | Calafatimine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.284 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.672391340425534 |
| Inchi | InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients