Microtoenin A
PubChem CID: 11400307
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| Compound Synonyms | MICROTOENIN A, (3S,6S,9S,12S,18S,21S,24S,27S)-3-benzyl-18-((4-hydroxyphenyl)methyl)-6-methyl-21-(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,16,19,22,25-octazatricyclo(25.3.0.012,16)triacontane-2,5,8,11,17,20,23,26-octone, (3S,6S,9S,12S,18S,21S,24S,27S)-3-benzyl-18-[(4-hydroxyphenyl)methyl]-6-methyl-21-(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone, CHEMBL452942, 721395-31-9 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,9S,12S,18S,21S,24S,27S)-3-benzyl-18-[(4-hydroxyphenyl)methyl]-6-methyl-21-(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C47H66N8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSXJTSHWDIEUFD-ZAMDTIOZSA-N |
| Fcsp3 | 0.574468085106383 |
| Logs | -3.838 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.013 |
| Compound Name | Microtoenin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 886.495 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 886.495 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 887.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.1150204 |
| Inchi | InChI=1S/C47H66N8O9/c1-26(2)23-33-41(58)51-35(25-31-17-19-32(56)20-18-31)47(64)55-22-12-15-36(55)42(59)52-38(27(3)4)44(61)48-29(7)40(57)50-34(24-30-13-9-8-10-14-30)46(63)54-21-11-16-37(54)43(60)53-39(28(5)6)45(62)49-33/h8-10,13-14,17-20,26-29,33-39,56H,11-12,15-16,21-25H2,1-7H3,(H,48,61)(H,49,62)(H,50,57)(H,51,58)(H,52,59)(H,53,60)/t29-,33-,34-,35-,36-,37-,38-,39-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC(C)C)C(C)C)CC5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtoena Prainiana (Plant) Rel Props:Source_db:cmaup_ingredients