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Caspofungin Impurity 12 Acetate

CAT: 1596-AR-C01597-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAS Number
1671884-43-7
Synonyms
(10R,12S) -N- ((2R,9S,11R,12S,14aS,15S,20S,25aS) -20- ((R) -3-amino-1-hydroxypropyl) -12- ((2-aminoethyl) (hydroxy) amino) -23- ((1S,2S) -1,2-dihydroxy-2- (4-hydroxyphenyl) ethyl) -2,11,15-trihydroxy-6- ((R) -1-hydroxyethyl) -5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl) -10,12-dimethyltetradecanamide diacetate; N5-Hydroxylamino Caspofungin
Molecular Formula
C52H88N10O16. C2H4O2
Molecular Weight
1109.33 60.05
API Name
Caspofungin

Chemical Information

acetic acid;N-[(5R,11S,13R,20S,22R,24R,29S)-24-[2-aminoethyl(hydroxy)amino]-5-[(1R)-3-amino-1-hydroxypropyl]-8-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-13,22,29-trihydroxy-17-[(1R)-1-hydroxyethyl]-3,7,10,16,19,27-hexaoxo-1,6,9,15,18,26-hexazatricyclo[26.3.0.011,15]hentriacontan-20-yl]dodecanamide
CAS Number1671884-43-7
PubChem CID171371025
IUPAC Nameacetic acid;N-[(5R,11S,13R,20S,22R,24R,29S)-24-[2-aminoethyl(hydroxy)amino]-5-[(1R)-3-amino-1-hydroxypropyl]-8-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-13,22,29-trihydroxy-17-[(1R)-1-hydroxyethyl]-3,7,10,16,19,27-hexaoxo-1,6,9,15,18,26-hexazatricyclo[26.3.0.011,15]hentriacontan-20-yl]dodecanamide
Molecular FormulaC54H92N10O18
Molecular Weight1169.4
Topological Polar Surface Area461
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count22
Rotatable Bond Count21
Heavy Atom Count82
Formal Charge0
Complexity1930
SMILES
CCCCCCCCCCCC(=O)N[C@H]1C[C@H](C[C@H](CNC(=O)C2[C@H](CCN2CC(=O)C[C@@H](NC(=O)C(NC(=O)[C@@H]3C[C@H](CN3C(=O)C(NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)N(CCN)O)O.CC(=O)O
InChI
InChI=1S/C52H88N10O16.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-42(70)56-38-24-34(65)23-32(62(78)22-20-54)27-55-51(76)45-41(69)18-21-60(45)28-35(66)25-37(40(68)17-19-53)57-50(75)44(47(72)46(71)31-13-15-33(64)16-14-31)59-49(74)39-26-36(67)29-61(39)52(77)43(30(2)63)58-48(38)73;1-2(3)4/h13-16,30,32,34,36-41,43-47,63-65,67-69,71-72,78H,3-12,17-29,53-54H2,1-2H3,(H,55,76)(H,56,70)(H,57,75)(H,58,73)(H,59,74);1H3,(H,3,4)/t30-,32-,34+,36-,37-,38+,39+,40-,41+,43?,44?,45?,46+,47+;/m1./s1
InChIKey
FKXCJLSAUJMJMT-WTPMVNKMSA-N
Chemical Structure
2D Structure
2D structure of acetic acid;N-[(5R,11S,13R,20S,22R,24R,29S)-24-[2-aminoethyl(hydroxy)amino]-5-[(1R)-3-amino-1-hydroxypropyl]-8-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-13,22,29-trihydroxy-17-[(1R)-1-hydroxyethyl]-3,7,10,16,19,27-hexaoxo-1,6,9,15,18,26-hexazatricyclo[26.3.0.011,15]hentriacontan-20-yl]dodecanamide
CAS: 1671884-43-7
CID: 171371025
Formula: C54H92N10O18
MW: 1169.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1169.4
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count22
Rotatable Bond Count21
Exact Mass1168.65910612
Monoisotopic Mass1168.65910612
Topological Polar Surface Area461 Ų
Heavy Atom Count82
Formal Charge0
Complexity1930
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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