Phleomycin

CAT: 0063-20788859-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0063-20788859-01Size:5 mg

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CAS Number

11006-33-0

Chemical Information

Phleomycin

Phleomycin has been reported in Streptomyces verticillus with data available.

CAS Number	11006-33-0
PubChem CID	72511
IUPAC Name	2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
Molecular Formula	C51H75N17O21S2
Molecular Weight	1326.4
XLogP	-10.2
Topological Polar Surface Area	702
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	31
Rotatable Bond Count	31
Heavy Atom Count	91
Formal Charge	0
Complexity	2650

SMILES

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

InChI

InChI=1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27(53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)33(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-18(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13-91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9,11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81)(H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)/t17?,18?,20?,21?,24?,25-,26?,30?,31?,32?,33+,34?,35-,36-,37-,47-,49-,50-,51+/m0/s1

InChIKey

QRBLKGHRWFGINE-UGWAGOLRSA-N

Chemical Structure

2D Structure

CAS: 11006-33-0

CID: 72511

Formula: C51H75N17O21S2

MW: 1326.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1326.4
XLogP3	-10.2
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	31
Rotatable Bond Count	31
Exact Mass	1325.47648482
Monoisotopic Mass	1325.47648482
Topological Polar Surface Area	702 Å²
Heavy Atom Count	91
Formal Charge	0
Complexity	2650
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
41610028-2	Phleomycin

Phleomycin

Chemical Information

Alternative Products

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