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Chemistry

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Also known as: Hy-122359as, Cs-0371574

Molecular Formula

C₃₀H₃₅NO₃

Molecular Weight

463.6 g/mol

InChI Key

XZEUAXYWNKYKPL-QWJKUPTNSA-N

1 2D Structure

Ormeloxifene

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-[4-[(3S,4S)-7-methoxy-3-phenyl-2,2-bis(trideuteriomethyl)-3,4-dihydrochromen-4-yl]phenoxy]ethyl]pyrrolidine

2.1.2 InChI

InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1/i1D3,2D3

2.1.3 InChI Key

XZEUAXYWNKYKPL-QWJKUPTNSA-N

2.1.4 Canonical SMILES

CC1(C(C(C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)C

2.1.5 Isomeric SMILES

[2H]C([2H])([2H])C1([C@@H]([C@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)C([2H])([2H])[2H]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hy-122359as

2. Cs-0371574

2.3 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₅NO₃
Molecular Weight	463.6 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	463.29935445 g/mol
Monoisotopic Mass	463.29935445 g/mol
Topological Polar Surface Area	30.9 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	619
Isotope Atom Count	6
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1