Epelmycin E

CAT: 0013-GTR19255919-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19255919-01Size:50 mg

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Description

Epelmycin E exhibits activity against Gram-positive bacteria, Gram-negative bacteria, and Candida albicans, and also shows efficacy against leukemia L1210.

CAS Number

76264-93-2

Field of Research

Infectious Disease & Virology

Smiles

O ([C@@H]1C2=C ([C@@H] (C (OC) =O) [C@] (CC) (O) C1) C (O) =C3C (=C2O) C (=O) C=4C (C3=O) =CC=CC4O) [C@H]5C[C@H] (N (C) C) [C@H] (O[C@H]6C[C@H] (O) [C@H] (O[C@@H]7O[C@@H] (C) C (=O) CC7) [C@H] (C) O6) [C@H] (C) O5

Molecular Formula

C42H53NO16

Molecular Weight

827.867

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Epelmycin E

Epelmycin E is an anthracycline.

CAS Number	76264-93-2
PubChem CID	153768
IUPAC Name	methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Molecular Formula	C42H53NO16
Molecular Weight	827.9
XLogP	4
Topological Polar Surface Area	237
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	10
Heavy Atom Count	59
Formal Charge	0
Complexity	1560

SMILES

CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O

InChI

InChI=1S/C42H53NO16/c1-8-42(52)16-25(30-31(34(42)41(51)53-7)38(50)32-33(37(30)49)36(48)29-20(35(32)47)10-9-11-23(29)45)57-27-14-21(43(5)6)39(18(3)55-27)59-28-15-24(46)40(19(4)56-28)58-26-13-12-22(44)17(2)54-26/h9-11,17-19,21,24-28,34,39-40,45-46,49-50,52H,8,12-16H2,1-7H3/t17-,18-,19-,21-,24-,25-,26-,27-,28-,34-,39+,40+,42+/m0/s1

InChIKey

DGBFPZUOWZFVHF-SMUQNYKLSA-N

Chemical Structure

2D Structure

CAS: 76264-93-2

CID: 153768

Formula: C42H53NO16

MW: 827.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	827.9
XLogP3	4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	10
Exact Mass	827.33643460
Monoisotopic Mass	827.33643460
Topological Polar Surface Area	237 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1560
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
HY-N14155	Epelmycin A
HY-N14157	Epelmycin C
TN10559-01	Epelmycin D
HY-N14156	Epelmycin B
HY-N14159	Epelmycin E

Epelmycin E

Chemical Information

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