16-Butan-2-yl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
PubChem CID: 428373
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| Compound Synonyms | Destruxin B, 2503-26-6, MLS002702090, UNII-7R6CR62KFE, NSC-236580, MEGxm0_000393, .beta.-Alanine, .rho.-lactone, CHEMBL1736621, SCHEMBL22163465, ACon1_002320, DTXSID10947891, CHEBI:181259, NCGC00169957-01, NCGC00169957-03, 16-butan-2-yl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone, BD162718, SMR001565659, BRD-A00124178-001-01-9, 3-(Butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methylpropyl)-6-(propan-2-yl)-5,6,8,9,12,13,19,20,21,21a-decahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-4,7,14,17(3H,16H)-tetrone, NCGC00169957-03_C30H51N5O7_3-sec-Butyl-16-isobutyl-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CCC(C)C2CCCC2C(C)CCC(C)CCC(C)CC1 |
| Np Classifier Class | Cyclic peptides, Depsipeptides |
| Deep Smiles | CCCCNC=O)CCCCN5C=O)CCCC)C)))OC=O)CCNC=O)CNC=O)CNC%22=O))C))CC)C))))C))C))))))))))))))))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Peptidomimetics |
| Scaffold Graph Node Level | OC1CNC(O)CNC(O)CNC(O)C2CCCN2C(O)COC(O)CCN1 |
| Classyfire Subclass | Depsipeptides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-butan-2-yl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H51N5O7 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)COC(=O)CCN1 |
| Inchi Key | GNBHVMBELHWUIF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | destruxin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CNC(C)=O, COC(C)=O |
| Compound Name | 16-Butan-2-yl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| Exact Mass | 593.379 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 593.379 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 593.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38) |
| Smiles | CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)C)C |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788172362089