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Amphotericin B Methyl Ester (>80%)

CAT: 0572-TRC-A634255-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A634255-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
36148-89-7
Hazard Statement
No Data Available
Smiles
COC(=O)[C@@H]1[C@@H](O)C[C@@]2(O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](C)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@@H](C[C@@H]1O2)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O
Molecular Formula
C49 H77 N O16
Molecular Weight
936.13
InChI
InChI=1S/C49H77NO16/c1-29-19-17-15-13-11-9-7-8-10-12-14-16-18-20-37(65-48-46(59)44(50)45(58)33(5)64-48)26-41-43(47(60)62-6)40(56)28-49(61,66-41)27-36(53)24-39(55)38(54)22-21-34(51)23-35(52)25-42(57)63-32(4)31(3)30(29)2/h7-20,29-41,43-46,48,51-56,58-59,61H,21-28,50H2,1-6H3/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t29-,30+,31+,32-,33+,34+,35+,36-,37-,38+,39+,40-,41-,43+,44-,45+,46-,48-,49+/m0/s1
Additionnal Information
IUPAC name: methyl (1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-25,27,30,31,33,35,37-heptahydroxy-18,19,20,21-tetramethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylate
Shipping Conditions
Ice Packs
Storage Conditions
-20°C

Chemical Information

Amphotericin B monomethyl ester

Amphotericin B methyl ester is the methyl ester of amphotericin B. It has a role as a metabolite, an antiinfective agent and an antifungal agent. It is a macrolide, a methyl ester and a monosaccharide derivative. It is functionally related to an amphotericin B.

CAS Number36148-89-7
PubChem CID11968030
IUPAC Namemethyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
Molecular FormulaC48H75NO17
Molecular Weight938.1
XLogP2.6
Topological Polar Surface Area309
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count18
Rotatable Bond Count4
Heavy Atom Count66
Formal Charge0
Complexity1680
SMILES
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)OC)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI
InChI=1S/C48H75NO17/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(65-47-45(59)42(49)44(58)31(4)64-47)25-39-41(46(60)62-5)38(55)27-48(61,66-39)26-34(52)23-37(54)36(53)21-20-32(50)22-33(51)24-40(56)63-30(3)29(2)43(28)57/h6-19,28-39,41-45,47,50-55,57-59,61H,20-27,49H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,41+,42-,43+,44+,45-,47-,48+/m0/s1
InChIKey
UAZIZEMIKKIBCA-TYVGYKFWSA-N
Chemical Structure
2D Structure
2D structure of Amphotericin B monomethyl ester
CAS: 36148-89-7
CID: 11968030
Formula: C48H75NO17
MW: 938.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight938.1
XLogP32.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count18
Rotatable Bond Count4
Exact Mass937.50349992
Monoisotopic Mass937.50349992
Topological Polar Surface Area309 Ų
Heavy Atom Count66
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count7
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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