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11029-61-1 molecular structure
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ChemBase ID: 105890
Molecular Formular: C99H140N20O17
Molecular Mass: 1882.2947
Monoisotopic Mass: 1881.07053312
SMILES and InChIs

SMILES:
CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)C(NC=O)C(C)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NCCO
Canonical SMILES:
OCCNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)NC=O)C)CC(C)C)C)CC(C)C)CC(C)C)CC(C)C
InChI:
InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)
InChIKey:
ZWCXYZRRTRDGQE-UHFFFAOYSA-N

Cite this record

CBID:105890 http://www.chembase.cn/molecule-105890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
OHC-NH-Val-Gly-Ala-D-Leu-Ala-D-Val-Val-D-Val-Trp-D-Leu-Trp-D-Leu-Trp-D-Leu-Trp-CONHCH2 CH2 OH
gA
GRAMICIDIN A
CAS Number
11029-61-1
EC Number
234-259-8
PubChem SID
162092846
PubChem CID
16170150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02194992 external link Add to cart Please log in.
Data Source Data ID
PubChem 16170150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.539414  H Acceptors 17 
H Donor 21  LogD (pH = 5.5) 5.4248123 
LogD (pH = 7.4) 5.4247847  Log P 5.424813 
Molar Refractivity 509.6303 cm3 Polarizability 203.29683 Å3
Polar Surface Area 548.99 Å2 Rotatable Bonds 52 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
RTECS
MD8230000 expand Show data source
MSDS Link
Download expand Show data source
Purity
≥90% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02194992 external link
From Bacillus brevis
Purity: >90% HPLC

REFERENCES

REFERENCES

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  • • Stankovic, C.J., et al., Anal. Biochem. , 184 : 100, (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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