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3-[30-(2-Amino-1-hydroxy-2-oxoethyl)-27-(butan-2-yl)-9-hexyl-6,33-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-18,26-dimethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-12-(propan-2-yl)octatriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34]dodecaazacyclohexatriacontin-24-yl]propanamide

HCID 155802434
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Basic informationOverviewNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
CCCCCCC1NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C(C(O)C(N)=O)NC(=O)C(C(C)CC)N(C)C(=O)C(CCC(N)=O)NC(=O)C(C(O)C(C)C)NC(=O)C(C)NC(=O)C(C(O)C(C)C)NC(=O)C(C(C)C)NC1=O
InChIKey
YAHAJTYFWXJYRD-UHFFFAOYSA-N
Molecular formula
C63H110N14O19
Average molar mass
1,367.6 g/mol
Monoisotopic mass
1,366.80716733

Overview

cyclo[DL-Ala-DL-Leu(3-OH)-DL-Gln-DL-N(Me)xiIle-DL-Asn(3-OH)-DL-xiThr-DL-Pro-DL-Leu-DL-xiThr-DL-Nle(Et)-DL-Val-DL-Leu(3-OH)] has been reported in Anabaena laxa with data available.

Names & identifiers

Preferred name
3-[30-(2-Amino-1-hydroxy-2-oxoethyl)-27-(butan-2-yl)-9-hexyl-6,33-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-18,26-dimethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-12-(propan-2-yl)octatriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34]dodecaazacyclohexatriacontin-24-yl]propanamide
IUPAC
3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-27-hexyl-3,30-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-12-yl]propanamide

Names & synonyms

DTXSID6013195433-[30-(2-Amino-1-hydroxy-2-oxoethyl)-27-(butan-2-yl)-9-hexyl-6,33-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-18,26-dimethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-12-(propan-2-yl)octatriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34]dodecaazacyclohexatriacontin-24-yl]propanamide

Database identifiers

PubChem CID
155802434
DTXSID
DTXSID601319543

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
519 Ų
Hydrogen bond donors
17
Hydrogen bond acceptors
19
Rotatable bonds
21
Heavy atoms
96
Formal charge
0
Complexity
2,720

Related reactions

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Compound notes

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