2-Methoxy-13C, d3-estrone

CAT: 0024-sc-288188Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-288188Size:1 mg

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CAS Number

1217460-84-8

Chemical Information

(8R,9S,13S,14S)-3-Hydroxy-2-(113C)methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

CAS Number	1217460-84-8
PubChem CID	71310682
IUPAC Name	(8R,9S,13S,14S)-3-hydroxy-2-(113C)methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular Formula	C19H24O3
Molecular Weight	301.4
XLogP	3.1
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	22
Formal Charge	0
Complexity	462

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[13CH3])O

InChI

InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1/i2+1

InChIKey

WHEUWNKSCXYKBU-IQEHBMMRSA-N

Chemical Structure

2D Structure

CAS: 1217460-84-8

CID: 71310682

Formula: C19H24O3

MW: 301.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	301.4
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	301.17589946
Monoisotopic Mass	301.17589946
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	462
Isotope Atom Count	1
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-311044	4-Methoxy-13C, d3-estrone
sc-288187	2-Methoxy-13C, d3-estradiol
sc-262038	4-Methoxy-[13C,2H3]-estrone
sc-311043	4-Methoxy-13C, d3-estradiol
sc-482856	2-Methoxy Estrone
sc-500449	3-Deshydroxy-3-methoxy Estrone-D3
sc-503309	Benoxaprofen-13C, d3
sc-217663	Asenapine 13C, d3
sc-218086	Daunomycinone-13C, d3
sc-394275A	Daunorubicin-13C, d3

Catalog	Name
TRC-M226137-1MG	4-Methoxy Estrone-13C,d3
CS-T-57536	4-Methoxy Estrone-13C, d3
SYB43734-01	4-Methoxy-13C, d3-estrone
CS-I-00475	2-Methoxy-[13C, d3]-estradiol
AR-P31197-01	2-Methoxy-4-Vinylphenol-13C-d3
TRC-M262520-50MG	2-Methoxy Estrone
425381	3-Deshydroxy-3-methoxy Estrone-D3
HY-W765043	4-Methoxy Fenretinide-13C, d3
CS-T-57613	8-Methoxy Psoralen-13C, d3
TRC-M262662-10MG	4-Methoxy Fenretinide-13C,d3