Cgs 24565

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Basic information

CAS: 136583-72-7
Standard SMILES: COc1c(N2CCN(Cc3c(C)cc(C)cc3C)CC2)c2nc3oc2c2c(OC(=O)C(C)(C)C)c(C)c4c(c12)C(O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C\3C)O4
InChIKey: CGBMSJVNJLFYAU-DEQLRLSPSA-N
Molecular formula: C57H77N3O12
Average molar mass: 996.2 g/mol
Monoisotopic mass: 995.5507249

Overview

structure given in first source

Names & identifiers

Preferred name: Cgs 24565
IUPAC: [(12Z,14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate

Names & synonyms

Cgs 24565Cgs-24565136583-72-7Rifamycin, N,15-didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)-, 8-(2,2-dimethylpropanoate)RefChem:124839N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate)[(12Z,14E,24E)-21-Acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate

Database identifiers

CAS: 136583-72-7
PubChem CID: 6443293

Properties

Computed structural properties

XLogP: 9.5
Topological polar surface area: 183 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 15
Rotatable bonds: 10
Heavy atoms: 72
Formal charge: 0
Complexity: 1,920

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Compound notes

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