cationomycin - Moligand™ , CAS No.80394-65-6

CAS: 80394-65-6 Cat. No.: C608340 PubChem CID: 197223

GRADE & PURITY Moligand™

Synonyms

2-hydroxy-4-[7-hydroxy-2-[(4S,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S)-5-[(1S)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-4-methoxy-5-methyloxolan-2-yl]-2,3,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-

Storage

Room temperature

Specifications

Synonyms

2-hydroxy-4-[7-hydroxy-2-[(4S,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S)-5-[(1S)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-4-methoxy-5-methyloxolan-2-yl]-2,3,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

Canonical Smiles

COc1cc(C)c(c(c1)O)C(=O)OC(C(C(=O)O)(O)C)CC1OC2(CC(C1C)O)CC(C(O2)(C)C1C[C@@H]([C@@](O1)(C)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@](C[C@@H]1C)(C)[C@H](CC)O)OC)C

IUPAC Name

2-hydroxy-4-[7-hydroxy-2-[(4S,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S)-5-[(1S)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-4-methoxy-5-methyloxolan-2-yl]-2,3,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-methylbutanoic acid

InChIKey

SGLQOFJJLQBZBE-MSFHLGAUSA-N

INCHI

1S/C45H70O15/c1-13-32(48)41(7)19-24(4)37(59-41)31-15-23(3)38(55-31)44(10)34(54-12)18-35(58-44)43(9)25(5)20-45(60-43)21-29(47)26(6)30(57-45)17-33(42(8,52)40(50)51)56-39(49)36-22(2)14-27(53-11)16-28(36)46/h14,16,23-26,29-35,37-38,46-48,52H,13,15,17-21H2,1-12H3,(H,50,51)/t23-,24-,25?,26?,29?,30?,31+,32-,33?,34-,35?,37-,38+,41-,42?,43?,44-,45?/m0/s1

Isomeric SMILES

CC[C@@H]([C@@]1(C[C@@H]([C@H](O1)[C@H]2C[C@@H]([C@@H](O2)[C@@]3([C@H](CC(O3)C4(C(CC5(O4)CC(C(C(O5)CC(C(C)(C(=O)O)O)OC(=O)C6=C(C=C(C=C6C)OC)O)C)O)C)C)OC)C)C)C)C)O

PubChem CID

197223

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Methoxyphenols Phenoxy compounds Methoxybenzenes Meta cresols Benzoyl derivatives Anisoles Toluenes Ketals Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Dicarboxylic acids and derivatives Alpha hydroxy acids and derivatives Vinylogous acids Tetrahydrofurans Tertiary alcohols Secondary alcohols Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-hydroxybenzoic acid ester - P-methoxybenzoic acid or derivatives - Salicylic acid or derivatives - Methoxyphenol - Benzoate ester - Phenoxy compound - Methoxybenzene - Phenol ether - M-cresol - Benzoyl - Anisole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Ketal - Toluene - Phenol - Alkyl aryl ether - Oxane - Hydroxy acid - Dicarboxylic acid or derivatives - Alpha-hydroxy acid - Vinylogous acid - Tetrahydrofuran - Tertiary alcohol - Secondary alcohol - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y