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Also known as: 396717-61-6, Beta-methyl vinyl phosphate, (4-nitrophenyl)methyl (4r,5r,6s)-3-diphenoxyphosphoryloxy-6-[(1s)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate, Akos015950781, Zinc100042549, As-14653

Molecular Formula

C₂₉H₂₇N₂O₁₀P

Molecular Weight

594.5 g/mol

InChI Key

STULDTCHQXVRIX-APTYZTEPSA-N

1 2D Structure

Molport-021-783-041

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19+,24-,25-/m1/s1

2.1.3 InChI Key

STULDTCHQXVRIX-APTYZTEPSA-N

2.1.4 Canonical SMILES

CC1C2C(C(=O)N2C(=C1OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(C)O

2.1.5 Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@H](C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 396717-61-6

2. Beta-methyl Vinyl Phosphate

3. (4-nitrophenyl)methyl (4r,5r,6s)-3-diphenoxyphosphoryloxy-6-[(1s)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

4. Akos015950781

5. Zinc100042549

6. As-14653

7. (4r,5r,6s)-4-nitrobenzyl 3-((diphenoxyphosphoryl)oxy)-6-((s)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

8. (4r,5r,6s)-4-nitrobenzyl3-((diphenoxyphosphoryl)oxy)-6-((s)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2.3 Create Date

2011-04-19

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₇N₂O₁₀P
Molecular Weight	594.5 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	594.14033206 g/mol
Monoisotopic Mass	594.14033206 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1060
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