Combretastatin A1 Diphosphate

Synopsis, Chemistry

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Also known as: Oxi-4503 dipotassium, Q9f7qeh36f, Combretastatin a-1 bis(phosphate) dipotassium salt, 1,2-benzenediol, 3-methoxy-6-((1z)-2-(3,4,5-trimethoxyphenyl)ethenyl)-, 1,2-bis(dihydrogen phosphate), potassium salt (1:2), 1014615-46-3, Unii-q9f7qeh36f

Molecular Formula

C₁₈H₂₀K₂O₁₂P₂

Molecular Weight

568.5 g/mol

InChI Key

IQYUGENRXZHYER-XNOMRPDFSA-L

FDA UNII

Q9F7QEH36F

1 2D Structure

Combretastatin A1 Diphosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dipotassium;[2-[hydroxy(oxido)phosphoryl]oxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate

2.1.2 InChI

InChI=1S/C18H22O12P2.2K/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3;;/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2/b6-5-;;

2.1.3 InChI Key

IQYUGENRXZHYER-XNOMRPDFSA-L

2.1.4 Canonical SMILES

COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OP(=O)(O)[O-])OP(=O)(O)[O-].[K+].[K+]

2.1.5 Isomeric SMILES

COC1=C(C(=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)OP(=O)(O)[O-])OP(=O)(O)[O-].[K+].[K+]

2.2 Other Identifiers

2.2.1 UNII

Q9F7QEH36F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Oxi-4503 Dipotassium

2. Q9f7qeh36f

3. Combretastatin A-1 Bis(phosphate) Dipotassium Salt

4. 1,2-benzenediol, 3-methoxy-6-((1z)-2-(3,4,5-trimethoxyphenyl)ethenyl)-, 1,2-bis(dihydrogen Phosphate), Potassium Salt (1:2)

5. 1014615-46-3

6. Unii-q9f7qeh36f

7. Q27287150

2.4 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀K₂O₁₂P₂
Molecular Weight	568.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	567.9704130 g/mol
Monoisotopic Mass	567.9704130 g/mol
Topological Polar Surface Area	176 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	688
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3