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Also known as: Filricianine, Chembl6068053

Molecular Formula

C₄₅H₅₂N₂O₁₂S₃

Molecular Weight

909.1 g/mol

InChI Key

OGIBAYOMUKQFLE-UHFFFAOYSA-N

1 2D Structure

Filricianina

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2Z)-3-(3-carboxypropyl)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-1-yl]propane-1-sulfonate

2.1.2 InChI

InChI=1S/C45H52N2O12S3/c1-44(2)36-14-4-6-16-38(36)46(28-10-30-60(50,51)52)40(44)25-19-32-12-8-13-33(43(32)59-34-21-23-35(24-22-34)62(56,57)58)20-26-41-45(3,27-9-18-42(48)49)37-15-5-7-17-39(37)47(41)29-11-31-61(53,54)55/h4-7,14-17,19-26H,8-13,18,27-31H2,1-3H3,(H3-,48,49,50,51,52,53,54,55,56,57,58)

2.1.3 InChI Key

OGIBAYOMUKQFLE-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Filricianine

2. Chembl6068053

2.3 Create Date

2025-02-12

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₅₂N₂O₁₂S₃
Molecular Weight	909.1 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	17
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	244
Heavy Atom Count	62
Formal Charge	0
Complexity	2120
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Filricianina

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