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111755-37-4 molecular structure
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(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

ChemBase ID: 156949
Molecular Formular: C49H75N13O12
Molecular Mass: 1038.1997
Monoisotopic Mass: 1037.56581491
SMILES and InChIs

SMILES:
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@H](NC1=O)C(=O)O)C)C)CCCNC(=N)N)C(=O)O)C)CCCNC(=N)N)/C=C/C(=C\[C@H](C)[C@H](Cc1ccccc1)OC)/C
Canonical SMILES:
CO[C@H]([C@H](/C=C(\C=C\[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)/C)C)Cc1ccccc1
InChI:
InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1
InChIKey:
JIGDOBKZMULDHS-HZJVMCKBSA-N

Cite this record

CBID:156949 http://www.chembase.cn/molecule-156949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
IUPAC Traditional name
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Synonyms
Microcystin-RR solution
微囊藻毒素-RR 溶液
CAS Number
111755-37-4
MDL Number
MFCD00871765
PubChem SID
162251086
PubChem CID
71312371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33577 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0022304  H Acceptors 18 
H Donor 14  LogD (pH = 5.5) -4.8947873 
LogD (pH = 7.4) -4.8901787  Log P -4.890216 
Molar Refractivity 293.3267 cm3 Polarizability 104.413506 Å3
Polar Surface Area 402.54 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1230 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-26/27/28-36/37/38-39/23/24/25-43 expand Show data source
Safety Statements
16-26-28-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H300-H310-H315-H317-H319-H330-H335-H370 expand Show data source
GHS Precautionary statements
P210-P260-P264-P280-P284-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
10 μg/mL in methanol expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C49H75N13O12 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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