Microtoenin C
PubChem CID: 44559533
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| Compound Synonyms | MICROTOENIN C, 2-((3S,6S,12S,15S,21S,24S,27S,30S)-27-benzyl-12-((2R)-butan-2-yl)-21-((4-hydroxyphenyl)methyl)-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo(28.3.0.06,10.015,19)tritriacontan-24-yl)acetamide, 2-[(3S,6S,12S,15S,21S,24S,27S,30S)-27-benzyl-12-[(2R)-butan-2-yl]-21-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontan-24-yl]acetamide, CHEMBL503127, 721395-34-2 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[(3S,6S,12S,15S,21S,24S,27S,30S)-27-benzyl-12-[(2R)-butan-2-yl]-21-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontan-24-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C49H67N9O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNONERHYIDZCSK-UOLIYBITSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.206 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.01 |
| Compound Name | Microtoenin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 941.501 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 941.501 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 942.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.427781835294114 |
| Inchi | InChI=1S/C49H67N9O10/c1-5-29(4)41-49(68)58-23-11-15-38(58)45(64)54-35(24-28(2)3)47(66)56-21-9-14-37(56)44(63)52-33(25-30-12-7-6-8-13-30)42(61)51-34(27-40(50)60)43(62)53-36(26-31-17-19-32(59)20-18-31)48(67)57-22-10-16-39(57)46(65)55-41/h6-8,12-13,17-20,28-29,33-39,41,59H,5,9-11,14-16,21-27H2,1-4H3,(H2,50,60)(H,51,61)(H,52,63)(H,53,62)(H,54,64)(H,55,65)/t29-,33+,34+,35+,36+,37+,38+,39+,41+/m1/s1 |
| Smiles | CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)CC5=CC=C(C=C5)O)CC(=O)N)CC6=CC=CC=C6)CC(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtoena Prainiana (Plant) Rel Props:Source_db:cmaup_ingredients