• ChemBase ID: 103884
• Molecular Formular: C129H215N33O55
• Molecular Mass: 3108.2755
• Monoisotopic Mass: 3106.50412815
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C)C(C)C)C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C(C)C)C(C)C)CCC(=O)O)CCCCN)CCCCN)CCC(=O)O)CCCCN)CC(C)C)CC(=O)O)NC(=O)C(C(O)C)NC(=O)C(C(O)C)NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CO)CC(=O)O)C)C)CC(=O)O)CO)CO)CCC(=O)O
• InChI: InChI=1S/C129H215N33O55/c1-18-59(10)98(159-114(201)76(36-42-91(181)182)146-120(207)83(53-164)154-121(208)84(54-165)155-127(214)99(63(14)166)160-118(205)80(51-94(187)188)152-123(210)95(56(4)5)156-104(191)62(13)135-102(189)60(11)137-115(202)78(49-92(183)184)151-119(206)82(52-163)138-66(17)169)125(212)161-101(65(16)168)128(215)162-100(64(15)167)126(213)147-70(30-22-26-46-133)109(196)150-79(50-93(185)186)117(204)149-77(47-55(2)3)116(203)142-69(29-21-25-45-132)108(195)144-73(33-39-88(175)176)110(197)141-67(27-19-23-43-130)106(193)140-68(28-20-24-44-131)107(194)145-75(35-41-90(179)180)113(200)157-97(58(8)9)124(211)158-96(57(6)7)122(209)148-74(34-40-89(177)178)111(198)143-71(31-37-86(171)172)105(192)136-61(12)103(190)139-72(32-38-87(173)174)112(199)153-81(129(216)217)48-85(134)170/h55-65,67-84,95-101,163-168H,18-54,130-133H2,1-17H3,(H2,134,170)(H,135,189)(H,136,192)(H,137,202)(H,138,169)(H,139,190)(H,140,193)(H,141,197)(H,142,203)(H,143,198)(H,144,195)(H,145,194)(H,146,207)(H,147,213)(H,148,209)(H,149,204)(H,150,196)(H,151,206)(H,152,210)(H,153,199)(H,154,208)(H,155,214)(H,156,191)(H,157,200)(H,158,211)(H,159,201)(H,160,205)(H,161,212)(H,162,215)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,216,217)
• InChIKey: NZVYCXVTEHPMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: Acetyl-Ser-Asp-Ala-Ala-Val-Asp-Thr-Ser-Ser-Glu-Ile-Thr-Thr-Lys-Asp-Leu-Lys-Glu-Lys-Lys-Glu-Val-Val-Glu-Glu-Ala-Glu-Asn; THYMOSIN-α₁

Database IDs

• CAS Number: 62304-98-7
• PubChem SID: 162091652
• PubChem CID: 16167214

CALCULATED PROPERTIES

• Acid pKa: 2.6140952
• H Acceptors: 59
• H Donor: 49
• LogD (pH = 5.5): -36.510113
• LogD (pH = 7.4): -47.84705
• Log P: -21.04965
• Molar Refractivity: 733.7015 cm^3
• Polarizability: 290.48676 Å^3
• Polar Surface Area: 1456.35 Å^2
• Rotatable Bonds: 111
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02153181

Source/Species: Bovine

REFERENCES

• Goldstein, A.L., et al., Proc. Natl. Acad. Sci. USA, 74: 725, (1977).