NK154183B

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Basic information

CAS: 152986-49-7
Standard SMILES: CCC(O)CC1CCCC2(CC3OC(=O)/C=C/C(C)(O)C(O)C(C)C(O)C(OC4CCC(N(C)C)C(C)O4)C(O)C(C)(O)CCCCC/C=C/C4CC(C)(C)OC4(O)CC(O2)C3C)O1
InChIKey: XGECDDPXIKFBTE-WXJXXXITSA-N
Molecular formula: C49H85NO14
Average molar mass: 912.2 g/mol
Monoisotopic mass: 911.59700639

Overview

NK154183B is a macrolide antibiotic, a tertiary alcohol, a tertiary amine, a secondary alcohol, a cyclic hemiketal and a spiroketal. It has a role as a metabolite, an antineoplastic agent and an antifungal agent.

Names & identifiers

Preferred name: NK154183B
IUPAC: (8E,22E)-17-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one

Names & synonyms

NK154183BNK 154183BCHEBI:66630(4E,18E)-13-{[5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-11,12,14,16,17,27a-hexahydroxy-6'-(2-hydroxybutyl)-2,2,11,15,17,28-hexamethyl-2,3,3',3a,4',5',6,6',7,8,9,10,11,12,13,14,15,16,17,22,23,26,27,27a-tetracosahydro-20H-spiro[22,26-methanofuro[2,3-h][1,5]dioxacyclohexacosine-24,2'-pyran]-20-one(4E,18E)-13-((5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-11,12,14,16,17,27a-hexahydroxy-6'-(2-hydroxybutyl)-2,2,11,15,17,28-hexamethyl-2,3,3',3a,4',5',6,6',7,8,9,10,11,12,13,14,15,16,17,22,23,26,27,27a-tetracosahydro-20H-spiro(22,26-methanofuro(2,3-h)(1,5)dioxacyclohexacosine-24,2'-pyran)-20-oneNK-154183BRefChem:166188152986-49-7Q27135249

Database identifiers

CAS: 152986-49-7
PubChem CID: 6448838
ChEBI: CHEBI:66630
Nikkaji: J788.448F

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 217 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 15
Rotatable bonds: 6
Heavy atoms: 64
Formal charge: 0
Complexity: 1,560

Related reactions

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Compound notes

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