(1S,5'R,6R,6'R,7R,8S,10S,11S,12R,14S,15S,16S,22R,25S,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxy-2-methylpropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione

• ChemBase ID: 128719
• Molecular Formular: C46H76O11
• Molecular Mass: 805.08904
• Monoisotopic Mass: 804.53876325
• SMILES: CC(C)(O)C[C@H]1O[C@@]2(CC[C@H]1C)O[C@H]1CC[C@@H](CC)/C=C\C=C\C[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@H](C)/C=C/C(=O)O[C@H]([C@H]2C)[C@H]1C
• Canonical SMILES: CC[C@H]1/C=C\C=C\C[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H]([C@@H]([C@@H](/C=C/C(=O)O[C@H]2[C@H]([C@H](CC1)O[C@@]1(CC[C@H]([C@H](O1)CC(O)(C)C)C)[C@@H]2C)C)C)O)C
• InChI: InChI=1S/C46H76O11/c1-13-34-18-16-14-15-17-28(4)42(51)45(12,54)43(52)32(8)40(50)31(7)39(49)30(6)38(48)27(3)19-22-37(47)55-41-29(5)35(21-20-34)56-46(33(41)9)24-23-26(2)36(57-46)25-44(10,11)53/h14-16,18-19,22,26-36,38,40-42,48,50-51,53-54H,13,17,20-21,23-25H2,1-12H3/t26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36-,38-,40+,41+,42+,45+,46-/m1/s1
• InChIKey: QBAMBSAJEFIQBK-ZEGDJVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5'R,6R,6'R,7R,8S,10S,11S,12R,14S,15S,16S,22R,25S,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxy-2-methylpropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione
• IUPAC Traditional name: (1S,5'R,6R,6'R,7R,8S,10S,11S,12R,14S,15S,16S,22R,25S,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxy-2-methylpropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione
• Synonyms: Oligomycin; Oligomycin

Database IDs

• CAS Number: 1404-19-9
• EC Number: 215-767-9
• PubChem SID: 162223025
• PubChem CID: 57517673; 6450197
• Chemspider ID: 21106358
• MeSH Name: Oligomycins
• Wikipedia Title: Oligomycin

CALCULATED PROPERTIES

• Acid pKa: 12.264351
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 7.7282033
• LogD (pH = 7.4): 7.7281976
• Log P: 7.7282033
• Molar Refractivity: 223.866 cm^3
• Polarizability: 87.9553 Å^3
• Polar Surface Area: 180.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: RK3325000
• Safety Statements: R