4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

• ChemBase ID: 131754
• Molecular Formular: C49H58O18
• Molecular Mass: 934.97402
• Monoisotopic Mass: 934.36231502
• SMILES: CC1C(CCC(O1)OC1C(OC(CC1O)c1ccc2c(c1O)C(=O)C1=C(C2=O)C2(C(=O)CC(CC2(C=C1)O)(C)OC1CCC(C(O1)C)OC1C=CC(=O)C(O1)C)O)C)OC1C=CC(=O)C(O1)C
• Canonical SMILES: OC1CC(OC(C1OC1CCC(C(O1)C)OC1C=CC(=O)C(O1)C)C)c1ccc2c(c1O)C(=O)C1=C(C2=O)C2(O)C(=O)CC(CC2(C=C1)O)(C)OC1CCC(C(O1)C)OC1C=CC(=O)C(O1)C
• InChI: InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-39(62-24(33)3)66-46-26(5)59-35(19-32(46)52)27-7-8-28-41(43(27)54)44(55)29-17-18-48(57)21-47(6,20-36(53)49(48,58)42(29)45(28)56)67-40-16-12-34(25(4)63-40)65-38-14-10-31(51)23(2)61-38/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3
• InChIKey: YHSTYYHRDFATAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione
• IUPAC Traditional name: 4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione
• Synonyms: P-1894B; Vineomycin A1 from Streptomyces albogriseolus subsp.

Database IDs

• CAS Number: 78164-00-8
• MDL Number: MFCD00079639
• PubChem SID: 162226031
• PubChem CID: 4454262

CALCULATED PROPERTIES

• Acid pKa: 8.987022
• H Acceptors: 18
• H Donor: 4
• LogD (pH = 5.5): 4.26235
• LogD (pH = 7.4): 4.2514853
• Log P: 4.2624903
• Molar Refractivity: 235.8897 cm^3
• Polarizability: 92.01778 Å^3
• Polar Surface Area: 249.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: CB9522000
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C