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114616-32-9 molecular structure
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2,5-dioxopyrrolidin-1-yl 3-oxo-3H-3'-oxa-9',23'-diazaspiro[2-benzofuran-1,16'-heptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosane]-1',4'(15'),5'(28'),13',17',19'(27')-hexaene-5-carboxylate 2,5-dioxopyrrolidin-1-yl 3-oxo-3H-3'-oxa-9',23'-diazaspiro[2-benzofuran-1,16'-heptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosane]-1',4'(15'),5'(28'),13',17',19'(27')-hexaene-6-carboxylate

ChemBase ID: 155932
Molecular Formular: C74H66N6O14
Molecular Mass: 1263.34764
Monoisotopic Mass: 1262.46370082
SMILES and InChIs

SMILES:
c1cc2c(cc1C(=O)ON1C(=O)CCC1=O)C1(c3cc4c5c(c3Oc3c1cc1c6c3CCCN6CCC1)CCCN5CCC4)OC2=O.c1cc2c(cc1C(=O)ON1C(=O)CCC1=O)C(=O)OC12c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3
Canonical SMILES:
O=C(c1ccc2c(c1)C1(OC2=O)c2cc3CCCN4c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4)ON1C(=O)CCC1=O.O=C(c1ccc2c(c1)C(=O)OC12c2cc3CCCN4c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4)ON1C(=O)CCC1=O
InChI:
InChI=1S/2C37H33N3O7/c41-29-11-12-30(42)40(29)47-35(43)22-9-10-26-25(17-22)36(44)46-37(26)27-18-20-5-1-13-38-15-3-7-23(31(20)38)33(27)45-34-24-8-4-16-39-14-2-6-21(32(24)39)19-28(34)37;41-29-11-12-30(42)40(29)47-35(43)22-9-10-23-26(19-22)37(46-36(23)44)27-17-20-5-1-13-38-15-3-7-24(31(20)38)33(27)45-34-25-8-4-16-39-14-2-6-21(32(25)39)18-28(34)37/h2*9-10,17-19H,1-8,11-16H2
InChIKey:
YEWCZAUCUAYJIO-UHFFFAOYSA-N

Cite this record

CBID:155932 http://www.chembase.cn/molecule-155932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 3-oxo-3H-3'-oxa-9',23'-diazaspiro[2-benzofuran-1,16'-heptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosane]-1',4'(15'),5'(28'),13',17',19'(27')-hexaene-5-carboxylate 2,5-dioxopyrrolidin-1-yl 3-oxo-3H-3'-oxa-9',23'-diazaspiro[2-benzofuran-1,16'-heptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosane]-1',4'(15'),5'(28'),13',17',19'(27')-hexaene-6-carboxylate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 3-oxo-3'-oxa-9',23'-diazaspiro[2-benzofuran-1,16'-heptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosane]-1',4'(15'),5'(28'),13',17',19'(27')-hexaene-5-carboxylate 2,5-dioxopyrrolidin-1-yl 3-oxo-3'-oxa-9',23'-diazaspiro[2-benzofuran-1,16'-heptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosane]-1',4'(15'),5'(28'),13',17',19'(27')-hexaene-6-carboxylate
Synonyms
5(6)-Carboxy-X-rhodamine N-succinimidyl ester
CAS Number
114616-32-9
PubChem SID
162250070
PubChem CID
71312241

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
21966 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.697289  H Acceptors
H Donor LogD (pH = 5.5) 5.8556285 
LogD (pH = 7.4) 5.8683944  Log P 5.868558 
Molar Refractivity 175.5679 cm3 Polarizability 64.88569 Å3
Polar Surface Area 105.69 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
acetonitrile: soluble expand Show data source
DMF: soluble expand Show data source
Fluorescence
λex 575 nm; λem 605 nm in 0.1 M phosphate pH 7.0 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C37H33N3O7 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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