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Daptomycin Impurity 36

CAT: 1299-RM-D162036-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D162036-01Size:10 mg
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CAS Number
921590-20-7
Synonyms
2,2'- ((3S,6S,9R,15S,18R,21S,24S,30S,31R) -30- ((S) -2- ((R) -4-amino-2- ((S) -2-decanamido-3- (1H-indol-3-yl) propanamido) -4-oxobutanamido) -3-carboxypropanamido) -3- (2- (2-aminophenyl) -2-oxoethyl) -24- (3-aminopropyl) -6- ((R) -1-carboxypropan-2-yl) -9,18-bis (hydroxymethyl) -31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-15,21-diyl) diacetic acid
Molecular Formula
C72H101N17O27
Molecular Weight
1636.69
Target Alternative Name
Daptomycin
Product Name Synonym
2,2'- ((3S,6S,9R,15S,18R,21S,24S,30S,31R) -30- ((S) -2- ((R) -4-amino-2- ((S) -2-decanamido-3- (1H-indol-3-yl) propanamido) -4-oxobutanamido) -3-carboxypropanamido) -3- (2- (2-aminophenyl) -2-oxoethyl) -24- (3-aminopropyl) -6- ((R) -1-carboxypropan-2-yl) -9,18-bis (hydroxymethyl) -31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-15,21-diyl) diacetic acid

Chemical Information

8-D-Serinedaptomycin
CAS Number921590-20-7
PubChem CID172866251
IUPAC Name(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9,18-bis(hydroxymethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
Molecular FormulaC72H101N17O27
Molecular Weight1636.7
XLogP-5.6
Topological Polar Surface Area722
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count29
Rotatable Bond Count36
Heavy Atom Count116
Formal Charge0
Complexity3500
SMILES
CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)CO)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C
InChI
InChI=1S/C72H101N17O27/c1-4-5-6-7-8-9-10-21-53(94)80-43(24-37-30-76-41-19-14-12-16-38(37)41)64(107)82-44(26-52(75)93)65(108)85-47(29-59(103)104)67(110)89-61-36(3)116-72(115)48(25-51(92)39-17-11-13-18-40(39)74)86-71(114)60(35(2)23-56(97)98)88-69(112)49(33-90)81-55(96)31-77-62(105)45(27-57(99)100)83-68(111)50(34-91)87-66(109)46(28-58(101)102)84-63(106)42(20-15-22-73)79-54(95)32-78-70(61)113/h11-14,16-19,30,35-36,42-50,60-61,76,90-91H,4-10,15,20-29,31-34,73-74H2,1-3H3,(H2,75,93)(H,77,105)(H,78,113)(H,79,95)(H,80,94)(H,81,96)(H,82,107)(H,83,111)(H,84,106)(H,85,108)(H,86,114)(H,87,109)(H,88,112)(H,89,110)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t35-,36-,42+,43+,44-,45+,46+,47+,48+,49-,50-,60+,61+/m1/s1
InChIKey
SQKTVFWOBAZZAC-ZPXKDIRESA-N
Chemical Structure
2D Structure
2D structure of 8-D-Serinedaptomycin
CAS: 921590-20-7
CID: 172866251
Formula: C72H101N17O27
MW: 1636.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1636.7
XLogP3-5.6
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count29
Rotatable Bond Count36
Exact Mass1635.70528101
Monoisotopic Mass1635.70528101
Topological Polar Surface Area722 Ų
Heavy Atom Count116
Formal Charge0
Complexity3500
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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