Ergosterol peroxide

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CAT#:0926-FE42618-01Size:1 mg

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CAS Number

2061-64-5

MDL Number

MFCD01746240

Smiles

C[C@H] (/C=C/[C@H] (C) C (C) C) [C@H]1CC[C@@H]2[C@@]1 (CC[C@H]3[C@]24C=C[C@@]5 ([C@@]3 (CC[C@@H] (C5) O) C) OO4) C

Molecular Formula

C28H44O3

Molecular Weight

428.65 g/mol

Controlled

Chemical Information

Ergosterol Peroxide

Ergosterol peroxide is an ergostanoid that is ergosta-6,22-dien-3-ol with a peroxy group between positions 5 and 8 (the 3beta,5alpha,8alpha,22E stereoisomer). Isolated from Ganoderma lucidum and Cordyceps sinensis, it exhibits antimycobacterial, trypanocidal and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent, a trypanocidal drug and an antimycobacterial drug. It is an organic peroxide, a member of phytosterols, a 3beta-sterol and an ergostanoid. It is functionally related to an ergosterol.

CAS Number	2061-64-5
PubChem CID	5351516
IUPAC Name	(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
Molecular Formula	C28H44O3
Molecular Weight	428.6
XLogP	6.7
Topological Polar Surface Area	38.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	31
Formal Charge	0
Complexity	772

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C

InChI

InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1

InChIKey

VXOZCESVZIRHCJ-KGHQQZOUSA-N

Chemical Structure

2D Structure

CAS: 2061-64-5

CID: 5351516

Formula: C28H44O3

MW: 428.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	428.6
XLogP3	6.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	428.32904526
Monoisotopic Mass	428.32904526
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	772
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
TMA1743-01	Ergosterol peroxide
293400-01	Ergosterol Peroxide Glucoside
T2912	Ergosterol

Ergosterol peroxide

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