2-[(4R,5S,6S,7R,9R,10R,16R)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

• ChemBase ID: 156546
• Molecular Formular: C43H74N2O14
• Molecular Mass: 843.05266
• Monoisotopic Mass: 842.51400506
• SMILES: C[C@@H]1C/C=C\C=C\[C@H]([C@@H](C[C@@H]([C@H]([C@H]([C@@H](CC(=O)O1)O)OC)OC1C(C(C(C(O1)C)OC1CC(C(C(O1)C)O)(C)O)N(C)C)O)CC=O)C)OC1CCC(C(O1)C)N(C)C
• Canonical SMILES: O=CC[C@H]1C[C@@H](C)[C@@H](/C=C/C=C\C[C@H](OC(=O)C[C@H]([C@@H]([C@@H]1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C
• InChI: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1
• InChIKey: ACTOXUHEUCPTEW-BTKFSUNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R,5S,6S,7R,9R,10R,16R)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• IUPAC Traditional name: 2-[(4R,5S,6S,7R,9R,10R,16R)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• Synonyms: Spiramycin solution; Spiramycin from Streptomyces sp.; 螺旋霉素 溶液; 螺旋霉素 来源于链霉菌 属

Database IDs

• CAS Number: 8025-81-8
• EC Number: 231-791-2; 232-429-6
• MDL Number: MFCD01314545
• PubChem SID: 24870411; 162250683
• PubChem CID: 71312335
• E Number: E710

CALCULATED PROPERTIES

• Acid pKa: 12.505557
• H Acceptors: 15
• H Donor: 4
• LogD (pH = 5.5): -3.1795146
• LogD (pH = 7.4): 0.02314118
• Log P: 2.4961133
• Molar Refractivity: 219.2458 cm^3
• Polarizability: 87.86806 Å^3
• Polar Surface Area: 195.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethanol: soluble50 mg/mL, clear to slightly hazy, light yellow

Safety Information

• RTECS: WG9400000
• German water hazard class: 1; nwg
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~1 mg/mL in 1 mM EDTA
• Grade: VETRANAL™, analytical standard

DETAILS

Sigma Aldrich - 46745

Legal Information
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