(3R,6S,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecaone

ID: ALA5283749

Max Phase: Preclinical

Molecular Formula: C66H114N6O18

Molecular Weight: 1279.66

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O

Standard InChI:  InChI=1S/C66H114N6O18/c1-19-25-31-37-49-55(73)67(13)44(8)62(80)86-51(39-33-27-21-3)57(75)69(15)46(10)64(82)88-53(41-35-29-23-5)59(77)71(17)48(12)66(84)90-54(42-36-30-24-6)60(78)72(18)47(11)65(83)89-52(40-34-28-22-4)58(76)70(16)45(9)63(81)87-50(38-32-26-20-2)56(74)68(14)43(7)61(79)85-49/h43-54H,19-42H2,1-18H3/t43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+/m1/s1

Standard InChI Key:  OGVFBXYJBMIQID-ICAFVNMOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283749

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1279.66

Molecular Weight (Monoisotopic): 1278.8190

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. Smith AN, Blackwell DJ, Knollmann BC, Johnston JN..  (2021)  Ring Size as an Independent Variable in Cyclooligomeric Depsipeptide Antiarrhythmic Activity.,  12  (12.0): [PMID:34917258] [10.1021/acsmedchemlett.1c00508]

Source

Source(1):

• Scientific Literature