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: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 3-oxo-3H-3'-oxa-9',23'-diazaspiro[2-benzofuran-1,16'-heptacyclo[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]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[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]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[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]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[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]octacosane]-1',4'(15'),5'(28'),13',17',19'(27')-hexaene-6-carboxylate
• Synonyms: 5(6)-Carboxy-X-rhodamine N-succinimidyl ester

Database IDs

• CAS Number: 114616-32-9
• PubChem SID: 162250070
• PubChem CID: 71312241

CALCULATED PROPERTIES

• Acid pKa: 17.697289
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.8556285
• LogD (pH = 7.4): 5.8683944
• Log P: 5.868558
• Molar Refractivity: 175.5679 cm^3
• Polarizability: 64.88569 Å^3
• Polar Surface Area: 105.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble; DMF: soluble
• Fluorescence: λex 575 nm; λem 605 nm in 0.1 M phosphate pH 7.0

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C37H33N3O7