CAS 163597-24-8 | Ergosta-8,24(28)-dien-26-oic acid, 4-methyl-3,11-dioxo-, (4α,5α)- | CAS Number 163597-24-8

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163597-24-8 | Ergosta-8,24(28)-dien-26-oic acid, 4-methyl-3,11-dioxo-, (4α,5α)-

CAS No: 163597-24-8 Catalog No: AG001U8Z MDL No:

Product Description

Catalog Number:

AG001U8Z

Chemical Name:

Ergosta-8,24(28)-dien-26-oic acid, 4-methyl-3,11-dioxo-, (4α,5α)-

CAS Number:

163597-24-8

Molecular Formula:

C29H42O4

Molecular Weight:

454.6414

IUPAC Name:

(2S,6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid

InChI:

InChI=1S/C29H42O4/c1-16(18(3)27(32)33)7-8-17(2)21-11-12-23-20-9-10-22-19(4)24(30)13-14-28(22,5)26(20)25(31)15-29(21,23)6/h17-19,21-23H,1,7-15H2,2-6H3,(H,32,33)/t17-,18+,19+,21-,22+,23+,28+,29-/m1/s1

InChI Key:

WTSUWKBKPMVEBO-QNMMDLTMSA-N

SMILES:

CC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)C1=C2CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2C)C)C(=O)O

Properties

Complexity:

913

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

454.308g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

454.651g/mol

Monoisotopic Mass:

454.308g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

71.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

6.2

Literature

Title	Journal
Inhibition of Na(+)/K(+) -ATPase by antcins, unique steroid-like compounds in Antrodia camphorate.	The American journal of Chinese medicine 20120101
Antcin A, a steroid-like compound from Antrodia camphorata, exerts anti-inflammatory effect via mimicking glucocorticoids.	Acta pharmacologica Sinica 20110701
Anti-inflammatory benzenoids from Antrodia camphorata.	Journal of natural products 20070601