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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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Also known as: 9000-59-3, (2r,6s,7r,10s)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid, Q429659

Molecular Formula

C₃₀H₅₀O₁₁

Molecular Weight

586.7 g/mol

InChI Key

ZLGIYFNHBLSMPS-ATJNOEHPSA-N

1 2D Structure

Schellack

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid

2.1.2 InChI

InChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1

2.1.3 InChI Key

ZLGIYFNHBLSMPS-ATJNOEHPSA-N

2.1.4 Canonical SMILES

CC1(C2CCC(C23CC1C(=CC3O)C(=O)O)C(=O)O)CO.C(CCCC(C(CCCCCO)O)O)CCCC(=O)O

2.1.5 Isomeric SMILES

C[C@]1([C@H]2CC3(C1CC[C@H]3C(=O)O)[C@H](C=C2C(=O)O)O)CO.C(CCCC(C(CCCCCO)O)O)CCCC(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Shellac Ammonium Salt

2.2.2 Depositor-Supplied Synonyms

1. 9000-59-3

2. (2r,6s,7r,10s)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic Acid;9,10,15-trihydroxypentadecanoic Acid

3. Q429659

2.3 Create Date

2006-06-06

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₅₀O₁₁
Molecular Weight	586.7 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	17
Exact Mass	586.33531241 g/mol
Monoisotopic Mass	586.33531241 g/mol
Topological Polar Surface Area	213 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	773
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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