CAS 129058-58-8 | 8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-, (4R,4aR,5R,6aR,8R,9R,11aS,11bS)- | CAS Number 129058-58-8

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129058-58-8 | 8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-, (4R,4aR,5R,6aR,8R,9R,11aS,11bS)-

CAS No: 129058-58-8 Catalog No: AG000YTJ MDL No:

Product Description

Catalog Number:

AG000YTJ

Chemical Name:

8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-, (4R,4aR,5R,6aR,8R,9R,11aS,11bS)-

CAS Number:

129058-58-8

Molecular Formula:

C27H36O5

Molecular Weight:

440.5717

IUPAC Name:

[(1S,2S,6R,7R,8R,10R,12R,13R)-6-(dihydroxymethyl)-13-hydroxy-2,6,13-trimethyl-8-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] benzoate

InChI:

InChI=1S/C27H38O5/c1-24(23(29)30)10-7-11-25(2)21(24)20(32-22(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,3)31/h4-6,8-9,18-21,23,29-31H,7,10-16H2,1-3H3/t18-,19-,20-,21+,24-,25+,26-,27+/m1/s1

InChI Key:

DNNPAHHOMCPOLY-BDHNHABWSA-N

SMILES:

O=C(c1ccccc1)O[C@@H]1C[C@H]2C[C@@H]3C[C@@]2([C@@]2([C@@H]1[C@@](C)(CCC2)C(=O)O)C)CC[C@@]3(C)O

Properties

Complexity:

746

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

442.272g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

442.596g/mol

Monoisotopic Mass:

442.272g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

87A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.7

Literature

Title	Journal
Total synthesis of (+/-)-scopadulin.	The Journal of organic chemistry 20010713
Antiviral agents of plant origin. III. Scopadulin, a novel tetracyclic diterpene from Scoparia dulcis L.	Chemical & pharmaceutical bulletin 19900401