17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

• ChemBase ID: 106163
• Molecular Formular: C43H69NO12
• Molecular Mass: 792.00746
• Monoisotopic Mass: 791.48197665
• SMILES: CCC1/C=C(\C)/CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)C(O)CC1=O)/C(=C/C1CCC(O)C(C1)OC)/C
• Canonical SMILES: CCC1/C=C(\C)/CC(C)CC(OC)C2OC(O)(C(CC2OC)C)C(=O)C(=O)N2C(C(=O)OC(C(C(CC1=O)O)C)/C(=C/C1CCC(C(C1)OC)O)/C)CCCC2
• InChI: InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3
• InChIKey: ZDQSOHOQTUFQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
• IUPAC Traditional name: 17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
• Synonyms: ASCOMYCIN

Database IDs

• CAS Number: 11011-38-4
• PubChem SID: 162092975
• PubChem CID: 6507974

CALCULATED PROPERTIES

• Acid pKa: 9.955601
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 5.453524
• LogD (pH = 7.4): 5.452334
• Log P: 5.4535394
• Molar Refractivity: 210.9752 cm^3
• Polarizability: 83.36068 Å^3
• Polar Surface Area: 178.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 162-164°C

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ≥90%

DETAILS

MP Biomedicals - 02199648

Purity: ≥90% by TLC