Cancidas (179463-17-3)

Identification
Name:	Cancidas
Synonyms:	MK 0991;Pneumocandin B0,1-[(4R,5S)-5-[(2- aminoethyl)amino]-N2-(10,12-dimethyl-1- oxotetradecyl)-4-hydroxy-L-ornithine]-5- [(3R)-3-hydroxy-L-ornithine]-,diacetate (salt);Caspofungin Acetate [USAN];Caspofungin acetate;L 743872;Pneumocandin B0, 1-((4R,5S)-5-((2-aminoethyl)amino)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)-, diacetate (salt);L 743873;MK0991;
CAS:	179463-17-3
Molecular Formula:	C₅₂H₈₈N₁₀O₁₅^.2(C₂H₄O₂)
Molecular Weight:	1213.42
InChI:	InChI=1/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;21-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);21H3,(H,3,4)/t28?,29?,30-,33-,34-,35+,36-,37+,38-,40+,41+,42+,43?,44+,45+,46+;;/m1../s1
Molecular Structure:
Properties
Density:	g/cm3
Appearance:	white powder
Specification:	This chemical is called Cancidas, and its systematic name is Pneumocandin B0, 1-((4R,5S)-5-((2-aminoethyl)amino)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)-, diacetate (salt). With the molecular formula of C₅₂H₈₈N₁₀O₁₅^.2(C₂H₄O₂), its molecular weight is 1213.42. The CAS registry number of this chemical is 179463-17-3. Other characteristics of the Cancidas can be summarised as followings: (1)H-Bond Donor: 18; (2)H-Bond Acceptor: 22; (3)Rotatable Bond Count: 23; (4)Tautomer Count: 1001; (5)Exact Mass: 1212.685321; (6)MonoIsotopic Mass: 1212.685321; (7)Topological Polar Surface Area: 487; (8)Heavy Atom Count: 85; (9)Formal Charge: 0; (10)Complexity: 1930; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 13; (13)Undefined Atom StereoCenter Count: 3; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 3. You can still convert the following datas into molecular structure: 1.InChI: InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;21-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);21H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38+,40+,41+,42+,43?,44+,45+,46+;;/m1../s1 2.InChIKey: OGUJBRYAAJYXQP-CPYUAZPCSA-N
Safety Data

Cancidas (179463-17-3)

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