Murranimbine
PubChem CID: 15071430
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| Compound Synonyms | Murranimbine, (2R,18S,19R)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo(17.13.2.02,18.03,15.04,12.06,11.023,34.026,33.027,32)tetratriaconta-3(15),4(12),6,8,10,13,23(34),24,26(33),27,29,31-dodecaene, (2R,18S,19R)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.02,18.03,15.04,12.06,11.023,34.026,33.027,32]tetratriaconta-3(15),4(12),6,8,10,13,23(34),24,26(33),27,29,31-dodecaene, CHEMBL525253, 161068-68-4 |
|---|---|
| Topological Polar Surface Area | 39.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,18S,19R)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.02,18.03,15.04,12.06,11.023,34.026,33.027,32]tetratriaconta-3(15),4(12),6,8,10,13,23(34),24,26(33),27,29,31-dodecaene |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Is Pains | False |
| Molecular Formula | C36H34N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWTXWAINXWPLQK-VYPRRCLOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Murranimbine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.262 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 526.262 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.834316000000003 |
| Inchi | InChI=1S/C36H34N2O2/c1-18-15-22-20-11-7-9-13-25(20)37-30(22)28-32-29(36(5,6)40-34(18)28)24-17-35(3,4)39-33-19(2)16-23-21-12-8-10-14-26(21)38(32)31(23)27(24)33/h7-16,24,29,32,37H,17H2,1-6H3/t24-,29-,32-/m0/s1 |
| Smiles | CC1=CC2=C(C3=C1OC([C@@H]4[C@H]3N5C6=CC=CC=C6C7=C5C8=C(C(=C7)C)OC(C[C@H]48)(C)C)(C)C)NC9=CC=CC=C92 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Euchrestifolia (Plant) Rel Props:Source_db:cmaup_ingredients