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Entero-Hylambatin

CAT: 1410-M39975Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M39975Size:1 Each
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Description
Entero-Hylambatin
CAS Number
198541-90-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1438.66
Molecular Formula
C63H91N17O18S2
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Entero-Hylambatin
CAS Number198541-90-1
PubChem CID102601528
IUPAC Name(3S)-3-amino-4-[(2S)-2-[(2S)-2-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid
Molecular FormulaC63H91N17O18S2
Molecular Weight1438.6
XLogP-6.3
Topological Polar Surface Area616
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count22
Rotatable Bond Count40
Heavy Atom Count100
Formal Charge0
Complexity2930
SMILES
CSCC[C@@H](C(=O)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C63H91N17O18S2/c1-99-26-20-38(52(66)88)72-55(91)40(21-27-100-2)71-49(83)33-70-53(89)41(29-35-16-18-36(81)19-17-35)74-56(92)42(28-34-10-4-3-5-11-34)75-54(90)39(12-6-22-69-63(67)68)73-57(93)43(32-51(86)87)76-58(94)45-13-7-23-78(45)61(97)44(31-48(65)82)77-59(95)46-14-8-24-79(46)62(98)47-15-9-25-80(47)60(96)37(64)30-50(84)85/h3-5,10-11,16-19,37-47,81H,6-9,12-15,20-33,64H2,1-2H3,(H2,65,82)(H2,66,88)(H,70,89)(H,71,83)(H,72,91)(H,73,93)(H,74,92)(H,75,90)(H,76,94)(H,77,95)(H,84,85)(H,86,87)(H4,67,68,69)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKey
GQZDFGUFSNZUDZ-DNCDJHDYSA-N
Chemical Structure
2D Structure
2D structure of Entero-Hylambatin
CAS: 198541-90-1
CID: 102601528
Formula: C63H91N17O18S2
MW: 1438.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1438.6
XLogP3-6.3
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count22
Rotatable Bond Count40
Exact Mass1437.61694147
Monoisotopic Mass1437.61694147
Topological Polar Surface Area616 Ų
Heavy Atom Count100
Formal Charge0
Complexity2930
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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