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12583-68-5 molecular structure
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ChemBase ID: 103824
Molecular Formular: C183H288N54O50S2
Molecular Mass: 4108.70662
Monoisotopic Mass: 4106.10947849
SMILES and InChIs

SMILES:
C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1cnc[nH]1)CC(=O)O)Cc1c[nH]c2c1cccc2)CCSC)Cc1cnc[nH]1)Cc1cnc[nH]1)CCSC)Cc1ccccc1)[C@@H](C)CC
Canonical SMILES:
NCCCC[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)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)Cc1ccccc1)CC(=O)N)Cc1[nH]cnc1)C(C)C)CC(=O)O)CCC(=O)N)CC(C)C)CCCCN)CCCCN)CCCNC(=N)N)CC(C)C)Cc1c[nH]c2c1cccc2)CCC(=O)O)C(C)C)CCCNC(=N)N)CCC(=O)O)CCSC)CO)CO)CC(C)C)Cc1[nH]cnc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)C)CO)CCC(=O)O)CCC(=O)N)Cc1ccccc1)CCSC)Cc1[nH]cnc1)CC(=O)N)CC(C)C
InChI:
InChI=1S/C183H288N54O50S2/c1-20-98(16)148(237-162(267)117(52-57-143(250)251)213-175(280)135(87-240)233-179(284)145(95(10)11)234-149(254)99(17)187)180(285)217-114(49-54-137(189)242)157(262)222-124(71-100-37-23-21-24-38-100)166(271)214-119(59-66-289-19)160(265)225-127(75-104-82-197-89-204-104)169(274)226-129(77-138(190)243)171(276)218-120(67-91(2)3)150(255)202-84-140(245)206-108(43-29-32-60-184)151(256)224-126(74-103-81-196-88-203-103)168(273)221-123(70-94(8)9)165(270)231-134(86-239)176(281)232-133(85-238)174(279)215-118(58-65-288-18)159(264)211-115(50-55-141(246)247)155(260)209-112(47-36-64-200-183(194)195)161(266)235-146(96(12)13)177(282)216-116(51-56-142(248)249)158(263)223-125(73-102-80-201-107-42-28-27-41-106(102)107)167(272)220-122(69-93(6)7)163(268)210-111(46-35-63-199-182(192)193)153(258)207-109(44-30-33-61-185)152(257)208-110(45-31-34-62-186)154(259)219-121(68-92(4)5)164(269)212-113(48-53-136(188)241)156(261)228-131(79-144(252)253)173(278)236-147(97(14)15)178(283)229-128(76-105-83-198-90-205-105)170(275)227-130(78-139(191)244)172(277)230-132(181(286)287)72-101-39-25-22-26-40-101/h21-28,37-42,80-83,88-99,108-135,145-148,201,238-240H,20,29-36,43-79,84-87,184-187H2,1-19H3,(H2,188,241)(H2,189,242)(H2,190,243)(H2,191,244)(H,196,203)(H,197,204)(H,198,205)(H,202,255)(H,206,245)(H,207,258)(H,208,257)(H,209,260)(H,210,268)(H,211,264)(H,212,269)(H,213,280)(H,214,271)(H,215,279)(H,216,282)(H,217,285)(H,218,276)(H,219,259)(H,220,272)(H,221,273)(H,222,262)(H,223,263)(H,224,256)(H,225,265)(H,226,274)(H,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,270)(H,232,281)(H,233,284)(H,234,254)(H,235,266)(H,236,278)(H,237,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,192,193,199)(H4,194,195,200)/t98-,99-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,145-,146-,147-,148-/m0/s1
InChIKey:
YWVVMZBILODZNI-HRNIVZEGSA-N

Cite this record

CBID:103824 http://www.chembase.cn/molecule-103824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
Ala-Val-Ser-Glu-Ile-Gln-Phe-Met-His-Asn-Leu-Gly-Lys-His-Leu-Ser-Ser-Met-Glu-Arg-Val-Glu-Trp-Leu-Arg-Lys-Lys-Leu-Gln-Asp-Val-His-Asn-Phe
PARATHYROID HORMONE, Fragment 1-34
CAS Number
12583-68-5
PubChem SID
162090762
PubChem CID
16142419

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152976 external link Add to cart Please log in.
Data Source Data ID
PubChem 16142419 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8713658  H Acceptors 63 
H Donor 59  LogD (pH = 5.5) -26.431269 
LogD (pH = 7.4) -29.851942  Log P -24.109497 
Molar Refractivity 1056.6677 cm3 Polarizability 406.24915 Å3
Polar Surface Area 1709.56 Å2 Rotatable Bonds 142 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152976 external link
Source/Species: Bovine

REFERENCES

REFERENCES

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  • • Tregear, G.W., et al., Biochemistry, 16: 2817 (1977).
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PATENTS

PATENTS

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INTERNET

INTERNET

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