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Daptomycin beta-Isomer

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CAS Number
123180-72-3
Synonyms
(3S,9R,16S,19R,22S,25S,31S,32R) -31- ((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) -25- (3-aminopropyl) -22- (carboxymethyl) -6- ((R) -1-carboxypropan-2-yl) -9- (hydroxymethyl) -19,32-dimethyl-2,5,8,11,14,18,21,24,27,30-decaoxo-1-oxa-4,7,10,13,17,20,23,26,29-nonaazacyclodotriacontane-16-carboxylic acid
Molecular Formula
C72H101N17O26
Molecular Weight
1620.71
API Name
Daptomycin

Chemical Information

9-L-beta-Aspartic acid daptomycin
CAS Number123180-72-3
PubChem CID177794287
IUPAC Name(3S,6S,9R,16S,19R,22S,25S,31S,32R)-31-[[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-25-(3-aminopropyl)-22-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-19,32-dimethyl-2,5,8,11,14,18,21,24,27,30-decaoxo-1-oxa-4,7,10,13,17,20,23,26,29-nonazacyclodotriacontane-16-carboxylic acid
Molecular FormulaC72H101N17O26
Molecular Weight1620.7
XLogP-5.1
Topological Polar Surface Area702
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count28
Rotatable Bond Count34
Heavy Atom Count115
Formal Charge0
Complexity3480
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[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)C(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C
InChI
InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)65(106)83-45(27-52(75)92)66(107)85-47(30-59(101)102)67(108)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-70(111)60(35(2)24-57(97)98)88-68(109)50(34-90)82-55(95)32-77-54(94)28-48(71(112)113)86-62(103)36(3)79-64(105)46(29-58(99)100)84-63(104)43(21-16-23-73)80-56(96)33-78-69(61)110/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,94)(H,78,110)(H,79,105)(H,80,96)(H,81,93)(H,82,95)(H,83,106)(H,84,104)(H,85,107)(H,86,103)(H,87,111)(H,88,109)(H,89,108)(H,97,98)(H,99,100)(H,101,102)(H,112,113)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+/m1/s1
InChIKey
UPYJMYPKAJFHRN-QCMAZARJSA-N
Chemical Structure
2D Structure
2D structure of 9-L-beta-Aspartic acid daptomycin
CAS: 123180-72-3
CID: 177794287
Formula: C72H101N17O26
MW: 1620.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1620.7
XLogP3-5.1
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count28
Rotatable Bond Count34
Exact Mass1619.71036639
Monoisotopic Mass1619.71036639
Topological Polar Surface Area702 Ų
Heavy Atom Count115
Formal Charge0
Complexity3480
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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