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

ID: ALA269182

PubChem CID: 44328796

Max Phase: Preclinical

Molecular Formula: C57H96N6O18

Molecular Weight: 1153.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](C)NC1=O

Standard InChI:  InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-/m1/s1

Standard InChI Key:  JWWAHGUHYLWQCQ-QAAODPHJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA269182

   cyclo[D-Ala-D-OVal-Val-OLeu-D-Ala-D-OVal-Val-OLeu-D-Ala-D-OVal-Val-OLeu]

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1153.42

Molecular Weight (Monoisotopic): 1152.6781

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. Isobe M, Ishikawa T, Suwan S, Agata N, Ohta M.  (1995)  Synthesis and activity of cereulide, a cyclic dodecadepsipeptide ionophore as emetic toxin from Bacillus cereus,  5  (23): [10.1016/0960-894X(95)00503-L]

2. Isobe M, Ishikawa T, Suwan S, Agata N, Ohta M.  (1995)  Synthesis and activity of cereulide, a cyclic dodecadepsipeptide ionophore as emetic toxin from Bacillus cereus,  5  (23): [10.1016/0960-894X(95)00503-L]

Source

Source(1):

• Scientific Literature