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4A,4E-Dideacetylchromomycin A3

CAT: 0013-GTR19277986-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277986-02Size:2 mg
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Description
4A,4E-Dideacetylchromomycin A3 is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
132243-20-0
Smiles
[H][C@]1 (CC2=CC3=CC (O[C@H]4C[C@@H] (O[C@@H]5C[C@@H] (O) [C@@H] (OC) [C@@H] (C) O5) [C@@H] (O) [C@@H] (C) O4) =C (C) C (O) =C3C (O) =C2C (=O) [C@H]1O[C@H]1C[C@@H] (O[C@H]2C[C@@H] (O[C@H]3C[C@] (C) (O) [C@@H] (O) [C@H] (C) O3) [C@H] (O) [C@@H] (C) O2) [C@H] (O) [C@@H] (C) O1) [C@H] (OC) C (=O) [C@@H] (O) [C@@H] (C) O
Molecular Formula
C53H78O24
Molecular Weight
1099.18
Notes
For research use only.

Chemical Information

4A,4E-Dideacetylchromomycin A3
CAS Number132243-20-0
PubChem CID171159686
IUPAC Name(2S,3S)-2-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-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]-8,9-dihydroxy-6-[(2S,4R,5S,6R)-5-hydroxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
Molecular FormulaC53H78O24
Molecular Weight1099.2
XLogP1.2
Topological Polar Surface Area347
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Heavy Atom Count77
Formal Charge0
Complexity1950
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@H]5C[C@H]([C@H]([C@H](O5)C)O)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)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)O
InChI
InChI=1S/C53H78O24/c1-19-30(73-35-15-31(43(58)21(3)68-35)74-34-14-29(55)49(66-9)24(6)71-34)13-27-11-26-12-28(50(67-10)48(63)42(57)20(2)54)51(47(62)40(26)46(61)39(27)41(19)56)77-37-17-32(44(59)23(5)70-37)75-36-16-33(45(60)22(4)69-36)76-38-18-53(8,65)52(64)25(7)72-38/h11,13,20-25,28-29,31-38,42-45,49-52,54-61,64-65H,12,14-18H2,1-10H3/t20-,21-,22-,23-,24-,25+,28+,29-,31-,32-,33-,34-,35+,36+,37+,38+,42+,43+,44-,45-,49+,50+,51+,52+,53+/m1/s1
InChIKey
UZZCFUQRSLEKFX-FEARWWIKSA-N
Chemical Structure
2D Structure
2D structure of 4A,4E-Dideacetylchromomycin A3
CAS: 132243-20-0
CID: 171159686
Formula: C53H78O24
MW: 1099.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1099.2
XLogP31.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Exact Mass1098.48830335
Monoisotopic Mass1098.48830335
Topological Polar Surface Area347 Ų
Heavy Atom Count77
Formal Charge0
Complexity1950
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

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