Molecular Structure of Pneumocandin A0 (CAS No.539823-80-8):

Molecular Formula: C₅₆H₇₁N₉O₂₀
Molecular Weight: 1190.21
CAS No: 539823-80-8
H bond acceptors: 28
H bond donors: 16
Freely Rotating Bonds: 25
Polar Surface Area: 446.54 Å²
Index of Refraction: 1.694
Molar Refractivity: 292.89 cm³
Molar Volume: 762.7 cm³
Surface Tension: 96.5 dyne/cm
Density: 1.53 g/cm³
Flash Point: 903.1 °C
Enthalpy of Vaporization: 255.88 kJ/mol
Boiling Point: 1569.6 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
InChI: InChI=1/C₅₆H₇₁N₉O₂₀/c1-4-5-6-19-83-34-17-13-29(14-18-34)40-22-35(63-84-40)28-7-9-31(10-8-28)49(75)58-36-21-39(70)52(78)62-54(80)45-46(72)26(2)24-65(45)56(82)43(38(69)23-41(57)71)60-53(79)44(48(74)47(73)30-11-15-32(67)16-12-30)61-51(77)37-20-33(68)25-64(37)55(81)42(27(3)66)59-50(36)76/h7-18,22,26-27,33,36-39,42-48,52,66-70,72-74,78H,4-6,19-21,23-25H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)
InChIKey: KQXCDPHUUZMFML-UHFFFAOYAG
Product Categories: Antifungals

   Pneumocandin A0 (CAS No.539823-80-8), it also can be called 1-[(4R,5R)-4,5-Dihydroxy-N2-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-ornithine]-4-[(4S)-4-(3,4-dihydroxyphenyl)-4-hydroxy-L-threonine]-pneumocandin A0 .