• ChemBase ID: 131257
• Molecular Formular: C149H253N43O54
• Molecular Mass: 3510.85882
• Monoisotopic Mass: 3508.83730479
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)O
• Canonical SMILES: NCCCC[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)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)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)N[C@H](C(=O)O)CCC(=O)N)CO)CCCCN)C)CCCCN)[C@H](O)C)CC(C)C)C(C)C)CC(=O)N)C(C)C)CC(=O)O)C)CCCCN)CC(=O)O)C)CCC(=O)O)CC(C)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CCCCN)CCC(=O)O)CC(=O)O)CC(=O)N)CC(C)C)CCC(=O)O)CO)Cc1nc[nH]c1)CCC(=O)O
• InChI: InChI=1S/C149H253N43O54/c1-68(2)53-91(178-142(238)101(65-194)186-129(225)85(36-24-30-52-155)169-130(226)87(39-44-108(203)204)172-133(229)94(56-79-62-160-67-162-79)179-143(239)102(66-195)187-132(228)89(41-46-110(207)208)174-144(240)114(71(7)8)188-136(232)92(54-69(3)4)182-145(241)115(72(9)10)189-138(234)95(57-104(158)198)180-135(231)98(60-112(211)212)181-131(227)88(40-45-109(205)206)171-127(223)84(35-23-29-51-154)168-122(218)80(156)31-19-25-47-150)123(219)161-63-106(200)166-86(38-43-107(201)202)126(222)165-77(17)120(216)176-97(59-111(209)210)134(230)170-81(32-20-26-48-151)124(220)164-76(16)121(217)177-99(61-113(213)214)140(236)191-117(74(13)14)147(243)184-96(58-105(159)199)139(235)190-116(73(11)12)146(242)183-93(55-70(5)6)137(233)192-118(78(18)196)148(244)173-82(33-21-27-49-152)125(221)163-75(15)119(215)167-83(34-22-28-50-153)128(224)185-100(64-193)141(237)175-90(149(245)246)37-42-103(157)197/h62,67-78,80-102,114-118,193-196H,19-61,63-66,150-156H2,1-18H3,(H2,157,197)(H2,158,198)(H2,159,199)(H,160,162)(H,161,219)(H,163,221)(H,164,220)(H,165,222)(H,166,200)(H,167,215)(H,168,218)(H,169,226)(H,170,230)(H,171,223)(H,172,229)(H,173,244)(H,174,240)(H,175,237)(H,176,216)(H,177,217)(H,178,238)(H,179,239)(H,180,231)(H,181,227)(H,182,241)(H,183,242)(H,184,243)(H,185,224)(H,186,225)(H,187,228)(H,188,232)(H,189,234)(H,190,235)(H,191,236)(H,192,233)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,245,246)/t75-,76-,77-,78+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,114-,115-,116-,117-,118-/m0/s1
• InChIKey: SCZQDVSMGSKHBG-LBKIEEQRSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: [Asn76]-PTH Fragment 53-84 human

Database IDs

• CAS Number: 89439-30-5
• MDL Number: MFCD00133743
• PubChem SID: 162225535
• PubChem CID: 16162641

CALCULATED PROPERTIES

• Acid pKa: 2.5661237
• H Acceptors: 62
• H Donor: 54
• LogD (pH = 5.5): -38.72824
• LogD (pH = 7.4): -49.786674
• Log P: -22.857683
• Molar Refractivity: 850.2844 cm^3
• Polarizability: 336.27036 Å^3
• Polar Surface Area: 1621.51 Å^2
• Rotatable Bonds: 128
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - P1921

Linkage
Similar to P 6035, but produced by Sigma.