sodium 2,15,17,29-tetrahydroxy-11-methoxy-13-(methoxycarbonyl)-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-olate

• ChemBase ID: 105606
• Molecular Formular: C37H46NNaO12
• Molecular Mass: 719.75041
• Monoisotopic Mass: 719.2917702
• SMILES: [Na+].COC1/C=C\OC2(C)Oc3c(C2=O)c2c(c(O)c3C)c(O)c(NC(=O)/C(=C\C=C/C(C)C(O)C(C)C(O)C(C)C(C1C)C(=O)OC)/C)cc2[O-]
• Canonical SMILES: COC1/C=C\OC2(C)Oc3c(C2=O)c2c([O-])cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C/C(C(C(C(C(C(C1C)C(=O)OC)C)O)C)O)C)/C.[Na+]
• InChI: InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)35(45)38-22-15-23(39)26-27(32(22)43)31(42)21(6)33-28(26)34(44)37(7,50-33)49-14-13-24(47-8)18(3)25(36(46)48-9)19(4)30(41)20(5)29(16)40;/h10-16,18-20,24-25,29-30,39-43H,1-9H3,(H,38,45);/q;+1/p-1
• InChIKey: LAJFQTBWGBXICV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,15,17,29-tetrahydroxy-11-methoxy-13-(methoxycarbonyl)-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-olate
• IUPAC Traditional name: potassium 2,15,17,29-tetrahydroxy-11-methoxy-13-(methoxycarbonyl)-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-olate
• Synonyms: RIFAMYCIN SV SODIUM SALT

Database IDs

• CAS Number: 14897-39-3
• EC Number: 238-965-7
• PubChem SID: 162092536
• PubChem CID: 71299724

CALCULATED PROPERTIES

• Acid pKa: 7.0917516
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 4.394558
• LogD (pH = 7.4): 3.909168
• Log P: 4.405462
• Molar Refractivity: 198.7341 cm^3
• Polarizability: 72.22435 Å^3
• Polar Surface Area: 204.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen, Protect from light

DETAILS

MP Biomedicals - 02191516

Crystalline