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Mithramycin A

CAT: 0926-AM34906-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-AM34906-02Size:10 mg
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CAS Number
18378-89-7
Synonyms
Aureolic acid; Plicamycin
MDL Number
MFCD00135618
Smiles
C[C@@H]1[C@H] ([C@@H] (C[C@@H] (O1) O[C@@H]2C[C@@H] (O[C@@H] ([C@H]2O) C) OC3=CC4=CC5=C (C (=O) [C@H] ([C@@H] (C5) [C@@H] (C (=O) [C@H] ([C@@H] (C) O) O) OC) O[C@H]6C[C@H] ([C@@H] ([C@H] (O6) C) O) O[C@H]7C[C@H] ([C@H] ([C@H] (O7) C) O) O[C@H]8C[C@] ([C@@H] ([C@H] (O8) C) O) (C) O) C (=C4C (=C3C) O) O) O) O
Molecular Formula
C52H76O24
Molecular Weight
1,085.15 g/mol
Controlled
No

Chemical Information

Mithramycin

Plicamycin can cause developmental toxicity according to state or federal government labeling requirements.

CAS Number18378-89-7
PubChem CID163659
IUPAC Name(2S,3S)-2-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
Molecular FormulaC52H76O24
Molecular Weight1085.1
XLogP0.6
Topological Polar Surface Area358
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count24
Rotatable Bond Count15
Heavy Atom Count76
Formal Charge0
Complexity1940
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O
InChI
InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1
InChIKey
CFCUWKMKBJTWLW-BKHRDMLASA-N
Chemical Structure
2D Structure
2D structure of Mithramycin
CAS: 18378-89-7
CID: 163659
Formula: C52H76O24
MW: 1085.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1085.1
XLogP30.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count24
Rotatable Bond Count15
Exact Mass1084.47265329
Monoisotopic Mass1084.47265329
Topological Polar Surface Area358 Ų
Heavy Atom Count76
Formal Charge0
Complexity1940
Isotope Atom Count0
Defined Atom Stereocenter Count25
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M2300-01Mithramycin
MBS3841071-01Mithramycin A

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