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Micafungin

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Name

Micafungin

EINECS 1806241-263-5
CAS No. 235114-32-6 Density 1.62 g/cm3
PSA 518.52000 LogP -0.53900
Solubility N/A Melting Point N/A
Formula C56H71N9O23S Boiling Point N/A
Molecular Weight 1270.29 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 235114-32-6 (Micafungin) Hazard Symbols N/A
Synonyms

Mycamine;1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine-20-propanamide, 23-[1,2-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethyl]tetracosahydro-β,2,11,12,15-pentahydroxy-6-(1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxo-9-[[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]amino]-;

Article Data 5

Micafungin Specification

The CAS registry number of Micafungin is 235114-32-6. The IUPAC name is 5-{2-[20-(3-amino-1-hydroxy-3-oxopropyl)-2,11,12,15-tetrahydroxy-6-(1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxo-9-{[(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}phenyl)carbonyl]amino}tetracosahydro- 1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl]-1,2-dihydroxyethyl}-2-hydroxyphenyl hydrogen sulfate. In addition, the molecular formula is C56H71N9O23S and the molecular weight is 1270.27. It belongs to the class of Antifungals.

Physical properties about this chemical are: (1)ACD/LogP: -6.95; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -10.44; (4)ACD/LogD (pH 7.4): -10.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 32; (10)#H bond donors: 17; (11)#Freely Rotating Bonds: 27; (12)Polar Surface Area: 341.79 Å2; (13)Index of Refraction: 1.706; (14)Molar Refractivity: 304.98 cm3; (15)Molar Volume: 783.4 cm3; (16)Polarizability: 120.9 ×10-24cm3; (17)Surface Tension: 104.7 dyne/cm; (18)Density: 1.62 g/cm3.

Uses of Micafungin: it is an antifungal drug, which inhibits the production of beta-1,3-glucan. The beta-1,3-glucan is an essential component of fungal cell walls. Moreover, it can be used to treat of acute disseminated candidiasis, candida peritonitis, abscesses and esophageal candidiasis.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)Oc1c(O)ccc(c1)C(O)C(O)C3C(=O)NC(C(=O)N2CC(C)C(O)C2C(=O)NC(O)C(O)CC(C(=O)NC(C(=O)N4C(C(=O)N3)CC(O)C4)C(O)C)NC(=O)c7ccc(c5noc(c5)c6ccc(OCCCCC)cc6)cc7)C(O)CC(=O)N
(2)InChI: InChI=1/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)
(3)InChIKey: PIEUQSKUWLMALL-UHFFFAOYAN

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