CAS 127-25-3 | 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aR,4bR,10aR)- | CAS Number 127-25-3

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127-25-3 | 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aR,4bR,10aR)-

CAS No: 127-25-3 Catalog No: AG000WJ0 MDL No:

Product Description

Catalog Number:

AG000WJ0

Chemical Name:

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aR,4bR,10aR)-

CAS Number:

127-25-3

Molecular Formula:

C21H32O2

Molecular Weight:

316.4776

IUPAC Name:

methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

InChI:

InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1

InChI Key:

OVXRPXGVKBHGQO-UYWIDEMCSA-N

SMILES:

COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C

EC Number:

204-832-7

UNII:

BY54I7IT3L

NSC Number:

2141

Properties

Complexity:

556

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

316.24g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

316.485g/mol

Monoisotopic Mass:

316.24g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

26.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

5.1

Literature

Title	Journal
Synthesis and biological evaluation of dehydroabietic acid derivatives.	European journal of medicinal chemistry 20100201
Synthesis and biological evaluation of abietic acid derivatives.	European journal of medicinal chemistry 20090601
Chemical composition and biological activity of a new type of Brazilian propolis: red propolis.	Journal of ethnopharmacology 20070905
Oxidation products of abietic acid and its methyl ester.	Journal of natural products 20021101