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122752-21-0

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Basic Information
CAS No.: 122752-21-0
Name: MYCALOLIDE B
Molecular Structure:
Molecular Structure of 122752-21-0 (MYCALOLIDE B)
Formula: C52H74N4O17
Molecular Weight: 1027.1606
Synonyms: KabiramideC,4-O-acetyl-21-O-de(aminocarbonyl)-23,24-didehydro-23-demethyl-4-O-demethyl-6-deoxo-25-deoxy-6-(2,3-dimethoxy-1-oxopropoxy)-25-oxo-;Propanoic acid, 2,3-dimethoxy-,(1R,2S,3R,4R,5E)-3-(acetyloxy)-6-(formylmethylamino)-1-[(3S,4S)-5-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-2(31),4,6(30),8,13,24,26(29),28-octaen-20-yl]-4-methoxy-3-methylpentyl]-2,4-dimethyl-5-hexenylester, (2R)- (9CI);Mycalolide B;
Density: 1.238 g/cm3
Boiling Point: 1042.294 °C at 760 mmHg
Flash Point: 584.158 °C
PSA: 260.75000
LogP: 7.39070
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Specification

The Mycalolide B, with the CAS registry number 122752-21-0, has the systematic name of (5E)-3-(acetyloxy)-6-[formyl(methyl)amino]-1-{5-[(13E,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2( 31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4-methoxy-3-methylpentyl}-2,4-dimethylhex-5-en-1-yl 2,3-dimethoxypropanoate. And the molecular formula of the chemical is C52H74N4O17.

The characteristics of Mycalolide B are as followings: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 44; (6)ACD/BCF (pH 7.4): 44; (7)ACD/KOC (pH 5.5): 524; (8)ACD/KOC (pH 7.4): 524; (9)#H bond acceptors: 21; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 23; (12)Polar Surface Area: 260.75 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 263.673 cm3; (15)Molar Volume: 829.435 cm3; (16)Polarizability: 104.528×10-24cm3; (17)Surface Tension: 55.492 dyne/cm; (18)Density: 1.238 g/cm3; (19)Flash Point: 584.158 °C; (20)Enthalpy of Vaporization: 159.709 kJ/mol; (21)Boiling Point: 1042.294 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=CN(C)/C=C/C(C)C(OC(C)=O)C(C)C(OC(=O)C(COC)OC)CCC(C)C(OC)CC4OC(=O)CC(O)C\C=C\C(=O)C(C)C(OC)c1coc(n1)c2nc(oc2)c3nc(oc3)/C=C/CC(OC)C4C
(2)InChI: InChI=1/C52H74N4O17/c1-30(19-20-42(73-52(62)45(66-11)28-63-8)34(5)48(71-35(6)58)31(2)21-22-56(7)29-57)43(65-10)24-44-33(4)41(64-9)17-14-18-46-53-38(26-68-46)50-55-39(27-70-50)51-54-37(25-69-51)49(67-12)32(3)40(60)16-13-15-36(59)23-47(61)72-44/h13-14,16,18,21-22,25-27,29-34,36,41-45,48-49,59H,15,17,19-20,23-24,28H2,1-12H3/b16-13+,18-14+,22-21+
(3)InChIKey: ZYDMLFOHENLMIN-UVCNUILMBF