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162105994 molecular structure
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ChemBase ID: 106605
Molecular Formular: C131H228N38O32
Molecular Mass: 2847.44742
Monoisotopic Mass: 2845.73818733
SMILES and InChIs

SMILES:
CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=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)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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)CCC(=O)N)CCCNC(=N)N)CCCCN)CCCNC(=N)N)CCCCN)[C@H](CC)C)Cc1c[nH]c2c1cccc2)CO)[C@H](CC)C)CC(C)C)C)CC(C)C)[C@H](O)C)[C@H](O)C)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)CN)C)CC(C)C
InChI:
InChI=1S/C131H228N38O32/c1-23-71(16)102(162-97(175)60-135)121(192)145-62-98(176)147-74(19)108(179)163-100(69(12)13)123(194)159-88(55-65(4)5)115(186)153-83(41-30-33-51-134)114(185)164-101(70(14)15)124(195)160-90(57-67(8)9)117(188)167-106(77(22)172)127(198)168-105(76(21)171)122(193)146-63-99(177)149-92(58-68(10)11)128(199)169-54-36-44-94(169)120(191)148-75(20)107(178)157-89(56-66(6)7)116(187)165-104(73(18)25-3)126(197)161-93(64-170)119(190)158-91(59-78-61-144-80-38-27-26-37-79(78)80)118(189)166-103(72(17)24-2)125(196)155-82(40-29-32-50-133)110(181)152-84(42-34-52-142-130(138)139)111(182)150-81(39-28-31-49-132)109(180)151-85(43-35-53-143-131(140)141)112(183)154-86(45-47-95(136)173)113(184)156-87(129(200)201)46-48-96(137)174/h26-27,37-38,61,65-77,81-94,100-106,144,170-172H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,173)(H2,137,174)(H,145,192)(H,146,193)(H,147,176)(H,148,191)(H,149,177)(H,150,182)(H,151,180)(H,152,181)(H,153,186)(H,154,183)(H,155,196)(H,156,184)(H,157,178)(H,158,190)(H,159,194)(H,160,195)(H,161,197)(H,162,175)(H,163,179)(H,164,185)(H,165,187)(H,166,189)(H,167,188)(H,168,198)(H,200,201)(H4,138,139,142)(H4,140,141,143)/t71-,72-,73-,74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1
InChIKey:
SPOIKCKBWYREHS-JFTDCZMZSA-N

Cite this record

CBID:106605 http://www.chembase.cn/molecule-106605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
GIGAVLKVLTTGLPALISWIKRKRQ-OH
GIGAVLKVLTTGLPALISWIKRKRQ-OH MELITTIN FREE ACID
PubChem SID
162105994
PubChem CID
25108764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
03PKS044 external link Add to cart Please log in.
Data Source Data ID
PubChem 25108764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2583635  H Acceptors 42 
H Donor 41  LogD (pH = 5.5) -25.121592 
LogD (pH = 7.4) -22.16489  Log P -11.691661 
Molar Refractivity 753.8027 cm3 Polarizability 289.10422 Å3
Polar Surface Area 1146.55 Å2 Rotatable Bonds 97 
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 - 03PKS044 external link
MELITTIN FREE ACID

REFERENCES

REFERENCES

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PATENTS

PATENTS

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