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| CAS No.: | 235114-32-6 |
|---|---|
| Name: | Micafungin |
| Molecular Structure: | |
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| Formula: | C56H71N9O23S |
| Molecular Weight: | 1270.29 |
| 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]-; |
| EINECS: | 1806241-263-5 |
| Density: | 1.62 g/cm3 |
| PSA: | 518.52000 |
| LogP: | -0.53900 |
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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