CAS 114804-65-8 | 9,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-4,9,11b-trimethyl-8-oxo-, (4R,4aR,5R,6aS,9S,11aS,11bS)- | CAS Number 114804-65-8

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114804-65-8 | 9,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-4,9,11b-trimethyl-8-oxo-, (4R,4aR,5R,6aS,9S,11aS,11bS)-

CAS No: 114804-65-8 Catalog No: AG000F93 MDL No:

Product Description

Catalog Number:

AG000F93

Chemical Name:

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

CAS Number:

114804-65-8

Molecular Formula:

C27H34O5

Molecular Weight:

438.5559

IUPAC Name:

(1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid

InChI:

InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25+,26-,27-/m0/s1

InChI Key:

DQBAMWXMUCSBLO-VSQBJKSGSA-N

SMILES:

O=C(c1ccccc1)O[C@@H]1C[C@H]2CC(=O)[C@@]3(C[C@@]2([C@@]2([C@@H]1[C@@](C)(CCC2)C(=O)O)C)CC3)C

UNII:

ZEO70C5PFT

Properties

Complexity:

830

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

438.241g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

438.564g/mol

Monoisotopic Mass:

438.241g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

80.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

5.2

Literature

Title	Journal
[Investigation on traditional medicines of Guarany Indio and studies on diterpenes from Scoparia dulcis].	Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan 20110101
Selective enhancement of scopadulcic acid B production in the cultured tissues of Scoparia dulcis by methyl jasmonate.	Chemical & pharmaceutical bulletin 20050701
Efficacy of scopadulcic acid A against Plasmodium falciparum in vitro.	Journal of natural products 20020401
Antiviral agents of plant origin. II. Antiviral activity of scopadulcic acid B derivatives.	Chemical & pharmaceutical bulletin 19900101
In vitro and in vivo antiviral activity of scopadulcic acid B from Scoparia dulcis, Scrophulariaceae, against herpes simplex virus type 1.	Antiviral research 19880901