Products for Research Use Only
RegisterLogin

Daptomycin Isodecyl Acyl Isomer

CAT: 1596-AR-D06074-01Size: 10 UnitsDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:1596-AR-D06074-01Size:10 Units
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
1233389-15-5
Synonyms
2,2'- ((3S,6S,9R,15S,18R,21S,24S,30S,31R) -30- ((S) -2- ((R) -2- ((S) -3- (1H-indol-3-yl) -2- (8-methylnonanamido) propanamido) -4-amino-4-oxobutanamido) -3-carboxypropanamido) -3- (2- (2-aminophenyl) -2-oxoethyl) -24- (3-aminopropyl) -6- ((R) -1-carboxypropan-2-yl) -9- (hydroxymethyl) -18,31-dimethyl-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
C72H101N17O26
Molecular Weight
1620.7
API Name
Daptomycin

Chemical Information

Daptomycin isodecanoyl analog
CAS Number1233389-15-5
PubChem CID176478989
IUPAC Name(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)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-(hydroxymethyl)-18,31-dimethyl-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 FormulaC72H101N17O26
Molecular Weight1620.7
XLogP-5.4
Topological Polar Surface Area702
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count28
Rotatable Bond Count34
Heavy Atom Count115
Formal Charge0
Complexity3490
SMILES
C[C@@H]1[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC(=O)C2=CC=CC=C2N)[C@H](C)CC(=O)O)CO)CC(=O)O)C)CC(=O)O)CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CCCCCCC(C)C
InChI
InChI=1S/C72H101N17O26/c1-34(2)15-8-6-7-9-21-53(93)81-44(24-38-30-76-42-19-13-11-16-39(38)42)66(108)84-45(26-52(75)92)67(109)86-48(29-59(102)103)68(110)89-61-37(5)115-72(114)49(25-51(91)40-17-10-12-18-41(40)74)87-71(113)60(35(3)23-56(96)97)88-69(111)50(33-90)82-55(95)31-77-63(105)46(27-57(98)99)83-62(104)36(4)79-65(107)47(28-58(100)101)85-64(106)43(20-14-22-73)80-54(94)32-78-70(61)112/h10-13,16-19,30,34-37,43-50,60-61,76,90H,6-9,14-15,20-29,31-33,73-74H2,1-5H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+/m1/s1
InChIKey
PWNNZXPQWLPCGM-QCMAZARJSA-N
Chemical Structure
2D Structure
2D structure of Daptomycin isodecanoyl analog
CAS: 1233389-15-5
CID: 176478989
Formula: C72H101N17O26
MW: 1620.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1620.7
XLogP3-5.4
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
Complexity3490
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

Related Products

CatalogName
AR-D01207-01Daptomycin beta-Isomer
AR-D06105-01Daptomycin Impurity 33 (Daptomycin beta-isomer diastereomer, Acetate Salt)
AR-D01205-01Daptomycin
AR-D01219-01Daptomycin-d5
AR-D06100-01Daptomycin Impurity 28 (linear Daptomycin impurity, Acetate Salt)
AR-D01217-01Daptomycin Impurity 10
AR-D01215-01Daptomycin Impurity 8
AR-D01212-01Daptomycin Impurity 5
AR-D01230-01Daptomycin Impurity 22
AR-D01229-01Daptomycin Impurity 21

Alternative Products

CatalogName
RM-D162001-01Daptomycin Beta-Isomer
TRC-I814130-750MGIsodecyl Citrate
FI167301-01Isodecyl pelargonate
90028619Isodecyl acrylate
452559-01Isodecyl Methacrylate
300143Daptomycin

Popular Products