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Pneumocandin A0,1-[(4R,5R)-4,5-dihydroxy-N2-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]- (235114-32-6)

Identification
Name:Pneumocandin A0,1-[(4R,5R)-4,5-dihydroxy-N2-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]-
CAS:235114-32-6
Molecular Formula: C56H71N9O23S
Molecular Weight: 1270.27
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)/t25-,26-,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1
Molecular Structure: (C56H71N9O23S) Micafungin;Mycamine;1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine-20-propanamid...
Properties
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:1.62g/cm3
Refractive index:1.706
Specification:

With the CAS registry number 235114-32-6, Micafungin is also named as Mycamine. The product's category is antifungals. In addition, its molecular formula is C56H71N9O23S and molecular weight is 1270.27.

The other characteristics of this chemical can be summarized as: (1)XLogP3-AA: -1.6; (2)# of Rule of 5 Violations: 3; (3)H bond acceptors: 32; (4)H bond donors: 17; (5)Defined Atom StereoCenter Count: 11; (6)Rotatable Bond Count: 18; (7)Tautomer Count: 998; (8)Exact Mass: 1269.43835; (9)MonoIsotopic Mass: 1269.43835; (10)Topological Polar Surface Area: 519; (11)Heavy Atom Count: 89; (12)Complexity: 2580; (13)Freely Rotating Bonds: 27; (14)Index of Refraction: 1.706; (15)Molar Refractivity: 304.98 cm3; (16)Molar Volume: 783.4 cm3; (17)Polarizability: 120.9×10-24cm3; (18)Surface Tension: 104.7 dyne/cm; (19)Density: 1.62 g/cm3.

Uses of Micafungin: it is an echinocandin antifungal drug, which inhibits the production of beta-1,3-glucan, an essential component of fungal cell walls. Moreover, Micafungin is indicated for the treatment of candidemia, acute disseminated candidiasis, candida peritonitis, abscesses and esophageal candidiasis.

People can use the following data to convert to the molecule structure.
SMILES:OS(=O)(=O)Oc1cc(ccc1O)[C@H](O)[C@@H](O)[C@@H]2NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@@H](NC2=O)[C@H](O)CC(N)=O)NC(=O)c4ccc(cc4)c 5cc(on5)c6ccc(OCCCCC)cc6)[C@H](C)O
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)/t25-,26-,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1
InChIKey:PIEUQSKUWLMALL-NFGJWQNFBT

Flash Point: °C
Safety Data
 

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