Bleomycin B2

CAT: 0926-JAA06010-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-JAA06010-01Size:1 mg

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CAS Number

9060-10-0

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) NCCCCN=C (N) N) O

Molecular Formula

C55H84N20O21S2

Molecular Weight

1,425.5 g/mol

Controlled

Chemical Information

Bleomycin B2

bleomycin B2 has been reported in Streptomyces verticillus with data available.

CAS Number	9060-10-0
PubChem CID	5496540
IUPAC Name	[(2R,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-[4-(diaminomethylideneamino)butylcarbamoyl]-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	C55H84N20O21S2
Molecular Weight	1425.5
XLogP	-9.3
Topological Polar Surface Area	748
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	37
Heavy Atom Count	98
Formal Charge	0
Complexity	2680

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)NCCCCN=C(N)N)O

InChI

InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1

InChIKey

NBLHOLNNKJBEDC-XOGQCRKLSA-N

Chemical Structure

2D Structure

CAS: 9060-10-0

CID: 5496540

Formula: C55H84N20O21S2

MW: 1425.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1425.5
XLogP3	-9.3
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	37
Exact Mass	1424.55613212
Monoisotopic Mass	1424.55613212
Topological Polar Surface Area	748 Å²
Heavy Atom Count	98
Formal Charge	0
Complexity	2680
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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Bleomycin B2

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