NK154183A

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Basic information

CAS: 152986-47-5
Standard SMILES: CCC(O)CC1CCCC2(CC3OC(=O)/C=C/C(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCC/C=C/C4CC(C)(C)OC4(O)CC(O2)C3C)O1
InChIKey: ZACXIZMUUXGJHL-QTBZMJKBSA-N
Molecular formula: C41H70O13
Average molar mass: 771 g/mol
Monoisotopic mass: 770.48164228

Overview

NK154183A is a macrolide antibiotic, a tertiary alcohol, 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: NK154183A
IUPAC: (8E,22E)-3,15,16,17,18,20,21-heptahydroxy-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

NK 154183ANK154183ACHEBI:66629(4E,18E)-11,12,13,14,16,17,27a-heptahydroxy-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)-11,12,13,14,16,17,27a-heptahydroxy-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-154183ARefChem:166187152986-47-5(8E,22E)-3,15,16,17,18,20,21-Heptahydroxy-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-oneQ27135248

Database identifiers

CAS: 152986-47-5
PubChem CID: 6448837
ChEBI: CHEBI:66629
Nikkaji: J788.447H

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 216 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 13
Rotatable bonds: 3
Heavy atoms: 54
Formal charge: 0
Complexity: 1,290

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Compound notes

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