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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: Mfcd08276481, 144788-48-7

Molecular Formula

C₃₀H₁₅NaO₈

Molecular Weight

526.4 g/mol

InChI Key

WPEQYQAKKJNBIA-UHFFFAOYSA-M

1 2D Structure

Hypericin Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;9,11,20,22,24-pentahydroxy-13,16-dimethyl-7,18-dioxooctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,8,10,12,14,16,19,21,23,25-tridecaen-5-olate

2.1.2 InChI

InChI=1S/C30H16O8.Na/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28;/h3-6,31,33-34,36-38H,1-2H3;/q;+1/p-1

2.1.3 InChI Key

WPEQYQAKKJNBIA-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC1=CC(=C2C3=C4C5=C(C(=CC(=O)C5=C2O)[O-])C6=C7C4=C8C(=C13)C(=CC(=O)C8=C(C7=C(C=C6O)O)O)C)O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Mfcd08276481

2. 144788-48-7

2.3 Create Date

2019-01-25

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₁₅NaO₈
Molecular Weight	526.4 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	158
Heavy Atom Count	39
Formal Charge	0
Complexity	1180
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	2