Microtoenin B
PubChem CID: 11434381
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| Compound Synonyms | MICROTOENIN B, (3S,9S,12S,15S,18S,21S,24S)-3,15,18-tribenzyl-9,12-dimethyl-21-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octone, (3S,9S,12S,15S,18S,21S,24S)-3,15,18-tribenzyl-9,12-dimethyl-21-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone, CHEMBL502053, 721395-33-1 |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,9S,12S,15S,18S,21S,24S)-3,15,18-tribenzyl-9,12-dimethyl-21-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C45H56N8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQEDQPROIDLGAM-SRZLETEKSA-N |
| Fcsp3 | 0.4222222222222222 |
| Logs | -3.349 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.473 |
| Compound Name | Microtoenin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 836.422 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 836.422 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 837.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.496404855737707 |
| Inchi | InChI=1S/C45H56N8O8/c1-27(2)38-44(60)51-34(24-31-17-10-6-11-18-31)42(58)50-33(23-30-15-8-5-9-16-30)41(57)48-29(4)40(56)47-28(3)39(55)46-26-37(54)49-35(25-32-19-12-7-13-20-32)45(61)53-22-14-21-36(53)43(59)52-38/h5-13,15-20,27-29,33-36,38H,14,21-26H2,1-4H3,(H,46,55)(H,47,56)(H,48,57)(H,49,54)(H,50,58)(H,51,60)(H,52,59)/t28-,29-,33-,34-,35-,36-,38-/m0/s1 |
| Smiles | C[C@H]1C(=O)NCC(=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)N[C@H](C(=O)N1)C)CC3=CC=CC=C3)CC4=CC=CC=C4)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;npass_chem_all