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Lariatin A

CAT: 0024-sc-396550Size: 250 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-396550Size:250 µg
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CAS Number
732286-09-8

Chemical Information

(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(5S,8S,11S,14S,17S,20S,23S)-8-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclohexacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CAS Number732286-09-8
PubChem CID16186761
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(5S,8S,11S,14S,17S,20S,23S)-8-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclohexacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC94H143N27O25
Molecular Weight2051.3
XLogP-4.9
Topological Polar Surface Area832
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count28
Rotatable Bond Count49
Heavy Atom Count146
Formal Charge0
Complexity4480
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CN=CN2)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H]5CCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CCCNC(=N)N)CC6=CC=C(C=C6)O)C(C)C)CC(C)C)CCC(=O)N)CO
InChI
InChI=1S/C94H143N27O25/c1-11-50(10)77(91(143)111-60(20-14-15-31-95)92(144)121-33-17-22-68(121)93(145)146)120-90(142)76(49(8)9)119-85(137)65(38-70(97)126)114-87(139)67(44-123)116-82(134)64(37-53-40-100-45-105-53)106-73(129)42-104-88(140)74(47(4)5)117-84(136)63(36-52-39-102-56-19-13-12-18-55(52)56)113-80(132)59-28-30-71(127)103-41-72(128)107-66(43-122)86(138)110-58(27-29-69(96)125)79(131)112-61(34-46(2)3)83(135)118-75(48(6)7)89(141)115-62(35-51-23-25-54(124)26-24-51)81(133)108-57(78(130)109-59)21-16-32-101-94(98)99/h12-13,18-19,23-26,39-40,45-50,57-68,74-77,102,122-124H,11,14-17,20-22,27-38,41-44,95H2,1-10H3,(H2,96,125)(H2,97,126)(H,100,105)(H,103,127)(H,104,140)(H,106,129)(H,107,128)(H,108,133)(H,109,130)(H,110,138)(H,111,143)(H,112,131)(H,113,132)(H,114,139)(H,115,141)(H,116,134)(H,117,136)(H,118,135)(H,119,137)(H,120,142)(H,145,146)(H4,98,99,101)/t50-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-,77-/m0/s1
InChIKey
ZYWDOXCVVHITIW-KBACZRJDSA-N
Chemical Structure
2D Structure
2D structure of (2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(5S,8S,11S,14S,17S,20S,23S)-8-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclohexacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CAS: 732286-09-8
CID: 16186761
Formula: C94H143N27O25
MW: 2051.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2051.3
XLogP3-4.9
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count28
Rotatable Bond Count49
Exact Mass2051.0781980
Monoisotopic Mass2050.0748432
Topological Polar Surface Area832 Ų
Heavy Atom Count146
Formal Charge0
Complexity4480
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-P2064Lariatin A
A23873-1Lariatin A 1mg
A23873-0.5Lariatin A 0.5mg
MBS6119519-01Lariatin A (GSQLVYREWVGHSNVIKP, H-Gly-Ser-Gln-Leu-Val-Tyr-Arg-Glu-Trp-Val-Gly-His-Ser-Asn-Val-Ile-Lys-Pro-OH)

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