CAS 1199945-26-0

1 2D Structure

CAS 1199945-26-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-2-[benzyl-[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol

2.1.2 InChI

InChI=1S/C29H31F2NO4/c30-22-8-12-26-20(14-22)6-10-28(35-26)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-11-7-21-15-23(31)9-13-27(21)36-29/h1-5,8-9,12-15,24-25,28-29,33-34H,6-7,10-11,16-18H2/t24-,25-,28-,29+/m0/s1

2.1.3 InChI Key

STEPXTPIBUXRLE-YFVZOPNBSA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC(=C2)F)OC1C(CN(CC3=CC=CC=C3)CC(C4CCC5=C(O4)C=CC(=C5)F)O)O

2.1.5 Isomeric SMILES

C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CN(CC3=CC=CC=C3)C[C@@H]([C@@H]4CCC5=C(O4)C=CC(=C5)F)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1199945-26-0

2. (1s)-2-[benzyl-[(2s)-2-[(2s)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2r)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]ethanol

3. Schembl6855663

4. Dtxsid70657621

5. Dtxsid801019604

6. 876666-07-8

7. Zinc38211801

8. J-004227

9. (+/-)[r*,s*,s*,s*]-alpha,alpha'-[(phenylmethyl)imino-bis (methylene)] Bis [6-fluoro-3,4-dihydro-2h-1-benzopyran-2-methanol]

10. (1s)-2-(benzyl{(2s)-2-[(2r)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]-2-hydroxyethyl}amino)-1-[(2s)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]ethanol

11. (alphas,alpha's,2r,2's)-alpha,alpha'-[[(phenylmethyl)imino]bis(methylene)]bis[6-fluoro-3,4-dihydro-2h-1-benzopyran-2-methanol

2.3 Create Date

2009-08-10

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₁F₂NO₄
Molecular Weight	495.6 g/mol
XLogP3	5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	495.22211479 g/mol
Monoisotopic Mass	495.22211479 g/mol
Topological Polar Surface Area	62.2 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	634
Isotope Atom Count	0
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

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