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14104-19-9

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Basic Information
CAS No.: 14104-19-9
Name: Oligomycin A
Molecular Structure:
Molecular Structure of 14104-19-9 (Oligomycin A)
Formula: C45H74O11
Molecular Weight: 791.06
Synonyms: Oligomycin complex;Oligomycin A, streptomyces diastatochromogenes;Oligomycin, streptomyces diastatochromogenes;
EINECS: 215-767-9
Density: 1.149 g/cm3
Boiling Point: 886.345 °C at 760 mmHg
Flash Point: 252.018 °C
Hazard Symbols: HarmfulXn
Risk Codes: 22
PSA: 180.05000
LogP: 5.88260
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Specification

The CAS register number of Oligomycin A is 14104-19-9. It also can be called as Oligomycin complex and the systematic name about this chemical is (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,25R,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H ,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione. The molecular formula about this chemical is C45H74O11 and the molecular weight is 791.06. This chemical is harmful if swallowed. It may cause damage to health.

Physical properties about Oligomycin A are: (1)ACD/LogP: 3.82; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 28756; (6)ACD/BCF (pH 7.4): 28755; (7)ACD/KOC (pH 5.5): 54093; (8)ACD/KOC (pH 7.4): 54092; (9)#H bond acceptors: 11; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 180.05 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 216.928 cm3; (15)Molar Volume: 688.208 cm3; (16)Polarizability: 85.997x10-24cm3; (17)Surface Tension: 49.871 dyne/cm; (18)Density: 1.149 g/cm3; (19)Flash Point: 252.018 °C; (20)Enthalpy of Vaporization: 146.323 kJ/mol; (21)Boiling Point: 886.345 °C at 760 mmHg. 

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H](O)C[C@H]1O[C@@]3(CC[C@H]1C)O[C@@H]2CC[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]3C
(2)InChI: InChI=1/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1
(3)InChIKey: MNULEGDCPYONBU-WMBHJXFZBO
(4)Std. InChI: InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1
(5)Std. InChIKey: MNULEGDCPYONBU-WMBHJXFZSA-N