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1404-55-3 molecular structure
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sulfuric acid methyl 22-amino-2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-64-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate

ChemBase ID: 105975
Molecular Formular: C95H112N8O48S
Molecular Mass: 2165.99558
Monoisotopic Mass: 2164.62896838
SMILES and InChIs

SMILES:
COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C(N)c5cc(Oc6cc4cc(O)c6C)c(O)cc5)C(O)c4ccc(Oc5c(OC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)c(Oc6ccc(cc6)C2OC2CC(N)C(O)C(C)O2)cc3c5)cc4)c2cc(c(O)cc2)c2c1cc(O)cc2OC1OC(CO)C(O)C(O)C1O.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.OCC1OC(OC2C(OC(C(C2O)O)COC2OC(C)C(C(C2O)O)O)Oc2c3Oc4ccc(cc4)C(OC4CC(N)C(C(O4)C)O)C4NC(=O)C(NC(=O)C5c(c3)cc2Oc2ccc(cc2)C(O)C2C(=O)NC(C(=O)N5)c3cc(O)c(c(c3)Oc3cc(C(C(=O)N2)N)ccc3O)C)c2ccc(c(c2)c2c(C(NC4=O)C(=O)OC)cc(cc2OC2OC(CO)C(C(C2O)O)O)O)O)C(C(C1O)O)OC1OCC(C(C1O)O)O
InChI:
InChI=1S/C95H110N8O44.H2O4S/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129;1-5(2,3)4/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126);(H2,1,2,3,4)
InChIKey:
HHRPQUHYQBGHHF-UHFFFAOYSA-N

Cite this record

CBID:105975 http://www.chembase.cn/molecule-105975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sulfuric acid methyl 22-amino-2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-64-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate
IUPAC Traditional name
sulfuric acid methyl 22-amino-2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-64-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate
Synonyms
Ristomycin monosulfate
RISTOCETIN SULFATE SALT
CAS Number
1404-55-3
EC Number
215-770-5
PubChem SID
162087267
PubChem CID
44134936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02195489 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2754326  H Acceptors 42 
H Donor 29  LogD (pH = 5.5) -11.215931 
LogD (pH = 7.4) -8.410837  Log P -7.821809 
Molar Refractivity 481.6159 cm3 Polarizability 195.0123 Å3
Polar Surface Area 816.22 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C, Protect from light expand Show data source
RTECS
VJ8580000 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 - 02195489 external link
Sulfate Salt
Purity: >90% Ristocetin A;
remainder mostly Ristocetin B.
Crystalline
Useful for investigation of platelet aggregation.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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