Complanadines C
PubChem CID: 44421961
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| Compound Synonyms | complanadines C, (1R,2S,10S,13S,15R)-15-methyl-4-((1R,2R,10S,13S,15R)-15-methyl-11-oxo-6-azatetracyclo(8.6.0.01,6.02,13)hexadec-4-en-4-yl)-6-azatetracyclo(8.6.0.01,6.02,13)hexadec-3-ene-5,11-dione, (1R,2S,10S,13S,15R)-15-methyl-4-[(1R,2R,10S,13S,15R)-15-methyl-11-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-4-en-4-yl]-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-3-ene-5,11-dione, CHEMBL388789 |
|---|---|
| Topological Polar Surface Area | 57.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,10S,13S,15R)-15-methyl-4-[(1R,2R,10S,13S,15R)-15-methyl-11-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-4-en-4-yl]-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-3-ene-5,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C32H42N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIKLMEPVJASSRU-YSXVRAOPSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.822 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.017 |
| Compound Name | Complanadines C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.32 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.234333800000003 |
| Inchi | InChI=1S/C32H42N2O3/c1-18-9-20-12-28(35)24-5-3-7-33-17-22(11-26(20)31(24,33)15-18)23-14-27-21-10-19(2)16-32(27)25(29(36)13-21)6-4-8-34(32)30(23)37/h14,17-21,24-27H,3-13,15-16H2,1-2H3/t18-,19-,20+,21+,24-,25-,26-,27-,31+,32+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2CC(=C4)C5=C[C@@H]6[C@H]7C[C@H](C[C@]68[C@H](CCCN8C5=O)C(=O)C7)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients