Bleomycin A5

CAT: 0013-GTR19220345-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19220345-01Size:5 mg

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Description

Bleomycin A5 (Pingyangmycin) is an orally active glycopeptide antibiotic with antineoplastic properties. It functions as an apoptosis inducer and is utilized in cancer research for both in vitro cell studies and in vivo experimental models.

CAS Number

11116-32-8

Field of Research

Cell Biology

Smiles

[C@H] ([C@H] (NC (=O) C1=NC ([C@@H] (NC[C@@H] (C (N) =O) N) CC (N) =O) =NC (N) =C1C) C (N[C@@H] ([C@H] ([C@@H] (C (N[C@H] (C (NCCC2=NC (=CS2) C3=NC (C (NCCCNCCCCN) =O) =CS3) =O) [C@@H] (C) O) =O) C) O) C) =O) (O[C@H]4[C@@H] (O[C@H]5[C@@H] (O) [C@@H] (OC (N) =O) [C@H] (O) [C@@H] (CO) O5) [C@@H] (O) [C@H] (O) [C@H] (CO) O4) C6=CN=CN6

Molecular Formula

C57H89N19O21S2

Molecular Weight

1440.56

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Bleomycin A5

pingyangmycin has been reported in Streptomyces verticillus with data available.

CAS Number	11116-32-8
PubChem CID	92135919
IUPAC Name	[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[4-[4-[3-(4-aminobutylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
Molecular Formula	C57H89N19O21S2
Molecular Weight	1440.6
XLogP	-8.8
Topological Polar Surface Area	722
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	33
Rotatable Bond Count	40
Heavy Atom Count	99
Formal Charge	0
Complexity	2620

SMILES

CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O

InChI

InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)/t23-,24+,25+,26-,27-,31-,32+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,55-,56-/m0/s1

InChIKey

QYOAUOAXCQAEMW-DDZPZTJXSA-N

Chemical Structure

2D Structure

CAS: 11116-32-8

CID: 92135919

Formula: C57H89N19O21S2

MW: 1440.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1440.6
XLogP3	-8.8
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	33
Rotatable Bond Count	40
Exact Mass	1439.59218327
Monoisotopic Mass	1439.59218327
Topological Polar Surface Area	722 Å²
Heavy Atom Count	99
Formal Charge	0
Complexity	2620
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
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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