Pseudohypericin

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

3 Other Ref. Standards

3 Other Ref. Standards

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Also known as:

Molecular Formula

C₃₀H₁₆O₉

Molecular Weight

520.4 g/mol

InChI Key

YXBUQQDFTYOHQI-UHFFFAOYSA-N

1 2D Structure

Pseudohypericin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,7,11,18,22,24-hexahydroxy-13-(hydroxymethyl)-16-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

2.1.2 InChI

InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3

2.1.3 InChI Key

YXBUQQDFTYOHQI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C2C3=C4C5=C(C(=CC(=C5C2=O)O)O)C6=C7C4=C8C(=C13)C(=CC(=C8C(=O)C7=C(C=C6O)O)O)CO)O

2.1.5 Isomeric SMILES

CC1=CC(=C2C3=C4C5=C(C(=CC(=C5C2=O)O)O)C6=C7C4=C8C(=C13)C(=CC(=C8C(=O)C7=C(C=C6O)O)O)CO)O

2.2 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₁₆O₉
Molecular Weight	520.4 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	1
Exact Mass	520.07943208 g/mol
Monoisotopic Mass	520.07943208 g/mol
Topological Polar Surface Area	176 A^2
Heavy Atom Count	39
Formal Charge	0
Complexity	1080
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1