B4F

biotin-4-fluorescein

Created: 2013-07-09
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count3
Bond Count83
Aromatic Bond Count12
2D diagram of B4F
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Chemical Component Summary

Namebiotin-4-fluorescein
Systematic Name (OpenEye OEToolkits)5-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid
FormulaC33 H32 N4 O8 S
Molecular Weight644.694
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC2C(SCC2N1)CCCCC(=O)NCCNC(=O)c6ccc(C=4c5ccc(O)cc5OC3=CC(=O)C=CC3=4)c(C(=O)O)c6
SMILESCACTVS3.385OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)C(=O)NCCNC(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56
SMILESOpenEye OEToolkits1.9.2c1cc(c(cc1C(=O)NCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O
Canonical SMILESCACTVS3.385 OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)C(=O)NCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(c(cc1C(=O)NCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O
InChIInChI1.03 InChI=1S/C33H32N4O8S/c38-18-6-9-21-25(14-18)45-26-15-19(39)7-10-22(26)29(21)20-8-5-17(13-23(20)32(42)43)31(41)35-12-11-34-28(40)4-2-1-3-27-30-24(16-46-27)36-33(44)37-30/h5-10,13-15,24,27,30,38H,1-4,11-12,16H2,(H,34,40)(H,35,41)(H,42,43)(H2,36,37,44)/t24-,27-,30-/m0/s1
InChIKeyInChI1.03 DFUFXKZUEOKPSD-LFERIPGTSA-N

Related Resource References

Resource NameReference
PubChem 16216992