Minutissamide F

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Grundinformationen

Standard-SMILES: C/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@H](O)[C@@H]([C@@H](C)CCCCCCCC(Cl)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: QDBDOUAQHHPCNC-SOYRVYTOSA-N
Summenformel: C55H93ClN12O16
Durchschnittliche Molmasse: 1.213,8 g/mol
Monoisotopische Masse: 1.212,6521026

Überblick

Minutibetaamide F is a keratan 6'-sulfate and an azamacrocycle.

Namen und Bezeichner

Bevorzugter Name: Minutissamide F
IUPAC: 3-[(3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-28-[(2S)-10-chlorododecan-2-yl]-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide

Namen und Synonyme

Minutissamide F3-[(3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-28-[(2S)-10-chlorododecan-2-yl]-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide3-((3R,4R,7S,13S,16S,19S,22R,25S,28S,33aS,E)-28-(2-amino-2-oxoethyl)-3-((2S)-10-chlorododecan-2-yl)-10-ethylidene-4-hydroxy-13,16-bis((R)-1-hydroxyethyl)-7-isopropyl-25-((R)-1-methoxyethyl)-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxodotriacontahydro-1H-pyrrolo(2,1-c)(1,4,7,10,13,16,19,22,25,28)decaazacyclohentriacontin-19-yl)propanamide3-((3R,4R,7S,13S,16S,19S,22R,25S,28S,33aS,E)-28-(2-amino-2-oxoethyl)-3-((2S)-10-chlorododecan-2-yl)-10-ethylidene-4-hydroxy-13,16-bis((R)-1-hydroxyethyl)-7-isopropyl-25-((R)-1-methoxyethyl)-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxodotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-19-yl)propanamide3-((3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-28-((2S)-10-chlorododecan-2-yl)-21-ethylidene-27-hydroxy-15,18-bis((1R)-1-hydroxyethyl)-6-((1R)-1-methoxyethyl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo(29.3.0)tetratriacontan-12-yl)propanamideRefChem:1589783-((3R,4R,7S,10E,13S,16S,19S,22R,25S,28S,33AS)-3-((2S)-10-chlorododecan-2-yl)-10-ethylidene-1,4,5,8,11,14,17,20,23-nonahydroxy-28-((C-hydroxycarbonimidoyl)methyl)-13,16-bis((1R)-1-hydroxyethyl)-25-((1R)-1-methoxyethyl)-22,27-dimethyl-26,29-dioxo-7-(propan-2-yl)-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,27H,28H,29H,31H,32H,33H,33ah-pyrrolo(2,1-c)1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl)propanimidate3-[(3R,4R,7S,10E,13S,16S,19S,22R,25S,28S,33AS)-3-[(2S)-10-chlorododecan-2-yl]-10-ethylidene-1,4,5,8,11,14,17,20,23-nonahydroxy-28-[(C-hydroxycarbonimidoyl)methyl]-13,16-bis[(1R)-1-hydroxyethyl]-25-[(1R)-1-methoxyethyl]-22,27-dimethyl-26,29-dioxo-7-(propan-2-yl)-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,27H,28H,29H,31H,32H,33H,33ah-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanimidateMinutibetaamide FCHEMBL2148017CHEBI:213744DTXSID601099806

Datenbank-Bezeichner

PubChem CID: 71461884
DTXSID: DTXSID601099806
ChEMBL: CHEMBL2148017
ChEBI: CHEBI:213744

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 430 Å²
H-Brücken-Donoren: 13
H-Brücken-Akzeptoren: 16
Frei drehbare Bindungen: 20
Schwere Atome: 84
Formalladung: 0
Komplexität: 2.350

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