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Ifx-1

Ifx-1

Synopsis, Chemistry

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Also known as: Ifx-1, J3.560.481b

Molecular Formula

C₄₃H₆₀O₆

Molecular Weight

672.9 g/mol

InChI Key

XZAPEHKCHWMSPW-MTALQEDYSA-N

1 2D Structure

Ifx-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,3R)-4-[(15Z,17E)-16-formyl-18-(4-hydroxy-2,2,6,6-tetramethylcyclohexyl)-3,7,12-trimethyl-14-oxooctadeca-2,4,6,8,10,12,15,17-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate

2.1.2 InChI

InChI=1S/C43H60O6/c1-30(17-14-18-31(2)19-21-39-42(9,10)27-37(49-33(4)45)28-43(39,11)48)15-12-13-16-32(3)23-35(46)24-34(29-44)20-22-38-40(5,6)25-36(47)26-41(38,7)8/h12-24,29,36-38,47-48H,25-28H2,1-11H3/b15-12?,16-13?,18-14?,22-20+,30-17?,31-19?,32-23?,34-24-,39-21?/t36?,37-,38?,43-/m1/s1

2.1.3 InChI Key

XZAPEHKCHWMSPW-MTALQEDYSA-N

2.1.4 Canonical SMILES

CC(=CC=CC(=CC=C1C(CC(CC1(C)O)OC(=O)C)(C)C)C)C=CC=CC(=CC(=O)C=C(C=CC2C(CC(CC2(C)C)O)(C)C)C=O)C

2.1.5 Isomeric SMILES

CC(=CC=CC(=CC=C1[C@](C[C@@H](CC1(C)C)OC(=O)C)(C)O)C)C=CC=CC(=CC(=O)/C=C(/C=C/C2C(CC(CC2(C)C)O)(C)C)\C=O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Cacp 29

2. Ifx-1

3. Vilobelimab

2.2.2 Depositor-Supplied Synonyms

1. Ifx-1

2. J3.560.481b

2.3 Create Date

2019-01-26

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₆₀O₆
Molecular Weight	672.9 g/mol
XLogP3	9.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	672.43898963 g/mol
Monoisotopic Mass	672.43898963 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1480
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	7
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Complement Inactivating Agents

Compounds that negatively regulate the cascade process of COMPLEMENT ACTIVATION. Uncontrolled complement activation and resulting cell lysis is potentially dangerous for the host. (See all compounds classified as Complement Inactivating Agents.)