lumutinine D
PubChem CID: 70698074
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| Compound Synonyms | lumutinine D, CHEBI:69147, Q27137486 |
|---|---|
| Topological Polar Surface Area | 65.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,5S,12S,15E,16S,18S,25S,26R,28S,40R)-15-ethylidene-5,30,39-trimethyl-4,6-dioxa-13,20,30,39-tetrazaundecacyclo[26.10.1.112,16.02,26.05,25.07,23.09,21.010,19.013,18.029,37.031,36]tetraconta-7,9(21),10(19),22,29(37),31,33,35-octaen-40-yl]methanol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Is Pains | True |
| Molecular Formula | C40H46N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWCBDNHJGDACNP-KGZBLNCTSA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 1.0 |
| Compound Name | lumutinine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.357 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 630.357 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 630.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.9610688553191515 |
| Inchi | InChI=1S/C40H46N4O3/c1-5-20-17-44-34-14-26-25-16-37-21(11-31(25)41-38(26)35(44)12-23(20)28(34)18-45)10-30-24-13-36-39-27(22-8-6-7-9-32(22)43(39)4)15-33(42(36)3)29(24)19-46-40(30,2)47-37/h5-9,11,16,23-24,28-30,33-36,41,45H,10,12-15,17-19H2,1-4H3/b20-5-/t23-,24-,28-,29-,30+,33+,34+,35+,36+,40+/m1/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C6C(=C5)C[C@H]7[C@@H]8C[C@H]9C1=C(C[C@@H]([C@@H]8CO[C@]7(O6)C)N9C)C2=CC=CC=C2N1C)CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients