[(2S,3R,4R,5R,6S)-6-[[(8S,11S,12R,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)tetrahydropyran-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyl-tetrahydropyran-3-yl] 3,5-dichloro-4-(2-ethoxy-2-oxo-ethoxy)-2-ethyl-6-hydroxy-benzoate

ID: ALA4789897

PubChem CID: 162668680

Max Phase: Preclinical

Molecular Formula: C56H80Cl2O20

Molecular Weight: 1144.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)COc1c(Cl)c(O)c(C(=O)O[C@@H]2[C@@H](O)[C@@H](OC)[C@@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@H]2C)c(CC)c1Cl

Standard InChI:  InChI=1S/C56H80Cl2O20/c1-14-33-24-29(7)36(60)20-18-17-19-34(52(67)74-37(31(9)59)22-21-28(6)23-30(8)46(33)76-54-44(64)43(63)50(56(11,12)78-54)77-51(66)27(4)5)25-72-55-49(69-13)45(65)47(32(10)73-55)75-53(68)39-35(15-2)40(57)48(41(58)42(39)62)71-26-38(61)70-16-3/h17-19,21,23-24,27,31-33,36-37,43-47,49-50,54-55,59-60,62-65H,14-16,20,22,25-26H2,1-13H3/b18-17+,28-21+,29-24+,30-23+,34-19+/t31-,32+,33+,36+,37+,43-,44+,45-,46+,47+,49-,50+,54-,55+/m1/s1

Standard InChI Key:  DSTMJQLOCYGAEX-DCHAVTBSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4789897

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1144.14

Molecular Weight (Monoisotopic): 1142.4620

AlogP: ┄

#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. Dorst A,Berg R,Gertzen CGW,Schäfle D,Zerbe K,Gwerder M,Schnell SD,Sander P,Gohlke H,Gademann K.  (2020)  Semisynthetic Analogs of the Antibiotic Fidaxomicin-Design, Synthesis, and Biological Evaluation.,  11  (12.0): [PMID:33329763] [10.1021/acsmedchemlett.0c00381]

Source

Source(1):

• Scientific Literature