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Mating Factor a­-SK2

CAT: 0926-FM109304-01Size: 1000 µgDry Ice: NoHazardous: No
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CAT#:0926-FM109304-01Size:1000 µg
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CAS Number
89718-47-8
MDL Number
MFCD00133884
Smiles
CC (C) CC (C (=O) NC (CO) C (=O) NC (CC1=CC=CC=C1) C (=O) NC (CO) C (=O) NC (CCCCN) C (=O) NCC (=O) NC (CCC (=O) O) C (=O) N2CCCC2C (=O) NC (CCSC) C (=O) NC (CC3=CC=C (C=C3) O) C (=O) O) NC (=O) C (CC4=CNC5=CC=CC=C54) NC (=O) C (CC6=CN=CN6) NC (=O) C (CC7=CNC8=CC=CC=C87) N
Molecular Formula
C81H106N18O19S
Molecular Weight
1,667.88 g/mol
Controlled
No

Chemical Information

alphaSK2-FACTOR
CAS Number89718-47-8
PubChem CID44134979
IUPAC Name4-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
Molecular FormulaC81H106N18O19S
Molecular Weight1667.9
XLogP-3.3
Topological Polar Surface Area613
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count23
Rotatable Bond Count48
Heavy Atom Count119
Formal Charge0
Complexity3370
SMILES
CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(CCSC)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)C(CC7=CNC8=CC=CC=C87)N
InChI
InChI=1S/C81H106N18O19S/c1-45(2)32-60(93-75(111)62(36-49-39-86-56-19-10-8-17-53(49)56)95-76(112)63(37-50-40-84-44-88-50)92-70(106)54(83)35-48-38-85-55-18-9-7-16-52(48)55)73(109)97-66(43-101)78(114)94-61(33-46-14-5-4-6-15-46)74(110)98-65(42-100)77(113)90-57(20-11-12-29-82)71(107)87-41-68(103)89-59(26-27-69(104)105)80(116)99-30-13-21-67(99)79(115)91-58(28-31-119-3)72(108)96-64(81(117)118)34-47-22-24-51(102)25-23-47/h4-10,14-19,22-25,38-40,44-45,54,57-67,85-86,100-102H,11-13,20-21,26-37,41-43,82-83H2,1-3H3,(H,84,88)(H,87,107)(H,89,103)(H,90,113)(H,91,115)(H,92,106)(H,93,111)(H,94,114)(H,95,112)(H,96,108)(H,97,109)(H,98,110)(H,104,105)(H,117,118)
InChIKey
UHCQKQGHSBZHIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of alphaSK2-FACTOR
CAS: 89718-47-8
CID: 44134979
Formula: C81H106N18O19S
MW: 1667.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1667.9
XLogP3-3.3
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count23
Rotatable Bond Count48
Exact Mass1666.76023440
Monoisotopic Mass1666.76023440
Topological Polar Surface Area613 Ų
Heavy Atom Count119
Formal Charge0
Complexity3370
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count12
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes