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tert-butyl 2-(N-(1-(tert-butylamino)-3-((4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-((2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-16-ethyl-4-hydroxy-15-(((2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)-5,9,13-trimethyl-2,10-dioxooxacyclohexadeca-11,13-dien-7-yl)-1-oxopropan-2-yl)benzamido)ethylcarbamate

ID: ALA4528190

PubChem CID: 155545463

Max Phase: Preclinical

Molecular Formula: C58H94N4O17

Molecular Weight: 1119.40

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC(C(=O)NC(C)(C)C)N(CCNC(=O)OC(C)(C)C)C(=O)c2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC

Standard InChI:  InChI=1S/C58H94N4O17/c1-17-43-39(31-74-55-51(73-16)50(72-15)47(67)36(6)76-55)27-32(2)23-24-41(63)33(3)28-38(49(34(4)42(64)30-44(65)77-43)78-54-48(68)45(61(13)14)46(66)35(5)75-54)29-40(52(69)60-57(7,8)9)62(53(70)37-21-19-18-20-22-37)26-25-59-56(71)79-58(10,11)12/h18-24,27,33-36,38-40,42-43,45-51,54-55,64,66-68H,17,25-26,28-31H2,1-16H3,(H,59,71)(H,60,69)/b24-23+,32-27+/t33-,34+,35-,36+,38-,39-,40?,42-,43-,45+,46-,47+,48-,49-,50+,51+,54+,55+/m1/s1

Standard InChI Key:  YPPPIAYDQUIISI-HPFGJKMJSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4528190

    ---

Associated Targets(non-human)

Aliivibrio fischeri (131 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 1119.40Molecular Weight (Monoisotopic): 1118.6614AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Budragchaa T, Westermann B, Wessjohann LA..  (2019)  Multicomponent synthesis of α-acylamino and α-acyloxy amide derivatives of desmycosin and their activity against gram-negative bacteria.,  27  (15): [PMID:31229422] [10.1016/j.bmc.2019.05.046]

Source