Bleomycin A5

CAT: 0926-FB152633-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FB152633-02Size:10 mg

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CAS Number

11116-32-8

MDL Number

MFCD00869290

Smiles

CC1=C (N=C (N=C1N) C (CC (=O) N) NCC (C (=O) N) N) C (=O) NC (C (C2=CN=CN2) OC3C (C (C (C (O3) CO) O) O) OC4C (C (C (C (O4) CO) O) OC (=O) N) O) C (=O) NC (C) C (C (C) C (=O) NC (C (C) O) C (=O) NCCC5=NC (=CS5) C6=NC (=CS6) C (=O) NCCCNCCCCN) O

Molecular Formula

C57H89N19O21S2

Molecular Weight

1,440.56 g/mol

Controlled

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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