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64421-69-8 molecular structure
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ChemBase ID: 103826
Molecular Formular: C117H199N41O41
Molecular Mass: 2836.08206
Monoisotopic Mass: 2834.47471499
SMILES and InChIs

SMILES:
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
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)NCC(=O)O)CC(C)C)CO)CCCCN)CCC(=O)O)Cc1cnc[nH]1)CO)CCC(=O)O)C(C)C)CC(C)C)C(C)C)CC(=O)N)CC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CC(=O)O)C)CO)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCCCN
InChI:
InChI=1S/C117H199N41O41/c1-55(2)42-71(94(179)135-50-89(175)176)149-109(194)78(52-160)154-98(183)64(23-12-15-37-120)141-99(184)67(28-32-84(165)166)143-104(189)73(44-60-48-130-54-136-60)150-110(195)79(53-161)155-102(187)69(30-34-86(169)170)146-112(197)90(57(5)6)156-106(191)72(43-56(3)4)153-113(198)91(58(7)8)157-107(192)74(45-82(123)163)151-105(190)76(47-88(173)174)152-101(186)68(29-33-85(167)168)142-96(181)63(22-11-14-36-119)139-95(180)62(21-10-13-35-118)140-97(182)65(24-17-39-132-116(126)127)145-111(196)80-26-19-41-158(80)114(199)70(25-18-40-133-117(128)129)147-100(185)66(27-31-81(122)162)144-108(193)77(51-159)138-83(164)49-134-92(177)59(9)137-103(188)75(46-87(171)172)148-93(178)61(121)20-16-38-131-115(124)125/h48,54-59,61-80,90-91,159-161H,10-47,49-53,118-121H2,1-9H3,(H2,122,162)(H2,123,163)(H,130,136)(H,134,177)(H,135,179)(H,137,188)(H,138,164)(H,139,180)(H,140,182)(H,141,184)(H,142,181)(H,143,189)(H,144,193)(H,145,196)(H,146,197)(H,147,185)(H,148,178)(H,149,194)(H,150,195)(H,151,190)(H,152,186)(H,153,198)(H,154,183)(H,155,187)(H,156,191)(H,157,192)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H4,124,125,131)(H4,126,127,132)(H4,128,129,133)/t59-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,90-,91-/m0/s1
InChIKey:
FPGANZUTDSOUMV-HZUDAGDISA-N

Cite this record

CBID:103826 http://www.chembase.cn/molecule-103826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
Arg-Asp-Ala-Gly-Ser-Gln-Arg-Pro-Arg-Lys-Lys-Glu-Asp-Asn-Val-Leu-Val-Glu-Ser-His-Glu-Lys-Ser-Leu-Gly
PARATHYROID HORMONE, Fragment 44-68
CAS Number
64421-69-8
PubChem SID
162091033
PubChem CID
16130992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152988 external link Add to cart Please log in.
Data Source Data ID
PubChem 16130992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7737951  H Acceptors 55 
H Donor 48  LogD (pH = 5.5) -29.935755 
LogD (pH = 7.4) -33.29937  Log P -27.518356 
Molar Refractivity 718.9936 cm3 Polarizability 269.47647 Å3
Polar Surface Area 1378.74 Å2 Rotatable Bonds 101 
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 - 02152988 external link
Source/Species: Human

REFERENCES

REFERENCES

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PATENTS

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