Bisnorcholenaldehyde

CAT: 0572-TRC-B508830-25MGSize: 25 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-B508830-25MGSize:25 mg

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CAS Number

3986-89-8

Synonyms

(20S)-3-Oxo-pregn-4-ene-20-carboxaldehyde;3-Oxo-pregn-4-ene-20alpha-carboxaldehyde; (20S)-3-Oxopregn-4-ene-20-carboxaldehyde; 3-Oxo-23,24-dinorchol-4-en-22-al; 3-Oxopregn-4-ene-20-carboxaldehyde; Dinorcholenaldehyde; NSC 9738; U 3687

Hazard Statement

Suspected of causing cancer

Purity

>95% (HPLC)

Smiles

C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Molecular Formula

C22H32O2

Molecular Weight

328.49

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

(2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanal

CAS Number	3986-89-8
PubChem CID	222811
IUPAC Name	(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
Molecular Formula	C22H32O2
Molecular Weight	328.5
XLogP	4.6
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	24
Formal Charge	0
Complexity	591

SMILES

C[C@H](C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1

InChIKey

XVPJEGGIGJLDQK-HOFZUOGSSA-N

Chemical Structure

2D Structure

CAS: 3986-89-8

CID: 222811

Formula: C22H32O2

MW: 328.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	328.5
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	328.240230259
Monoisotopic Mass	328.240230259
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	591
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
442961-01	Bisnorcholenaldehyde

Bisnorcholenaldehyde

Chemical Information

Alternative Products

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