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O-Methyl Anidulafungin

CAT: 0572-TRC-M288200-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M288200-25MGSize:25 mg
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CAS Number
185425-47-2
Synonyms
Oaminal-Methyl Anidulafungin; Oaminal-Me Anidulafungin; 1-[(4R,5R)-4-hydroxy-5-methoxy-N2-[[4''-(pentyloxy)[1,1':4',1''-terphenyl]-4-yl]carbonyl]-L-ornithine]cilofungin;
Hazard Statement
No Data Available
Smiles
CCCCCOc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)C(=O)N[C@H]4C[C@@H](O)[C@H](NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)C(NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7ccc(O)cc7)[C@@H](C)O)OC
Molecular Formula
C59 H75 N7 O17
Molecular Weight
1154.26
InChI
InChI=1S/C59H75N7O17/c1-6-7-8-25-83-41-23-19-36(20-24-41)34-11-9-33(10-12-34)35-13-15-38(16-14-35)52(75)60-42-27-44(71)57(82-5)64-56(79)48-49(72)30(2)28-66(48)59(81)46(32(4)68)62-55(78)47(51(74)50(73)37-17-21-39(69)22-18-37)63-54(77)43-26-40(70)29-65(43)58(80)45(31(3)67)61-53(42)76/h9-24,30-32,40,42-51,57,67-74H,6-8,25-29H2,1-5H3,(H,60,75)(H,61,76)(H,62,78)(H,63,77)(H,64,79)/t30-,31+,32+,40+,42-,43-,44+,45?,46-,47?,48-,49-,50-,51-,57+/m0/s1
Shipping Conditions
Room Temperature

Chemical Information

O-Methyl Anidulafungin
CAS Number185425-47-2
PubChem CID169443456
IUPAC NameN-[(3S,9S,11R,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21-methoxy-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Molecular FormulaC59H75N7O17
Molecular Weight1154.3
XLogP2.9
Topological Polar Surface Area366
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count17
Rotatable Bond Count15
Heavy Atom Count83
Formal Charge0
Complexity2170
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]6C[C@H](CN6C(=O)C(NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)OC)O
InChI
InChI=1S/C59H75N7O17/c1-6-7-8-25-83-41-23-19-36(20-24-41)34-11-9-33(10-12-34)35-13-15-38(16-14-35)52(75)60-42-27-44(71)57(82-5)64-56(79)48-49(72)30(2)28-66(48)59(81)46(32(4)68)62-55(78)47(51(74)50(73)37-17-21-39(69)22-18-37)63-54(77)43-26-40(70)29-65(43)58(80)45(31(3)67)61-53(42)76/h9-24,30-32,40,42-51,57,67-74H,6-8,25-29H2,1-5H3,(H,60,75)(H,61,76)(H,62,78)(H,63,77)(H,64,79)/t30-,31+,32+,40+,42-,43-,44+,45?,46-,47?,48-,49-,50-,51-,57+/m0/s1
InChIKey
MTZYYAFSXXAZRZ-OQLJTUGCSA-N
Chemical Structure
2D Structure
2D structure of O-Methyl Anidulafungin
CAS: 185425-47-2
CID: 169443456
Formula: C59H75N7O17
MW: 1154.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1154.3
XLogP32.9
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count17
Rotatable Bond Count15
Exact Mass1153.52194395
Monoisotopic Mass1153.52194395
Topological Polar Surface Area366 Ų
Heavy Atom Count83
Formal Charge0
Complexity2170
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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