lumutinine C
PubChem CID: 70698131
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| Compound Synonyms | lumutinine C, CHEBI:69146, Q27137485 |
|---|---|
| Topological Polar Surface Area | 75.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S)-1-[(1S,2R,5S,12S,16S,17R,18S,25S,26R,28S)-17-(hydroxymethyl)-5,10,30,39-tetramethyl-4,6-dioxa-10,13,30,39-tetrazaundecacyclo[26.10.1.112,16.02,26.05,25.07,23.09,21.011,20.013,18.029,37.031,36]tetraconta-7,9(21),11(20),14,22,29(37),31,33,35-nonaen-15-yl]ethanol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Is Pains | True |
| Molecular Formula | C41H48N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXCZAIMIGIIFFD-MESWFTBPSA-N |
| Fcsp3 | 0.5609756097560976 |
| Rotatable Bond Count | 2.0 |
| Compound Name | lumutinine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.368 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 660.368 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 660.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.54676253469388 |
| Inchi | InChI=1S/C41H48N4O4/c1-20(47)28-17-45-35-15-27-25-10-21-11-31-24-13-36-39-26(22-8-6-7-9-32(22)43(39)4)14-33(42(36)3)30(24)19-48-41(31,2)49-38(21)16-34(25)44(5)40(27)37(45)12-23(28)29(35)18-46/h6-10,16-17,20,23-24,29-31,33,35-37,46-47H,11-15,18-19H2,1-5H3/t20-,23+,24+,29+,30+,31-,33-,35-,36-,37-,41-/m0/s1 |
| Smiles | C[C@@H](C1=CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3N(C5=C4C=C6C[C@H]7[C@@H]8C[C@H]9C1=C(C[C@@H]([C@@H]8CO[C@]7(OC6=C5)C)N9C)C2=CC=CC=C2N1C)C)CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients