4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-, compd. with N1,N2-bis[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl]-1,2-ethanediamine (2:1)

CAS Registry Number®

3344-16-9
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CAS Name

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-, compd. with N1,N2-bis[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl]-1,2-ethanediamine (2:1)

Molecular Formula

C42H64N2.2C16H18N2O4S

Cite this Page

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-, compd. with N1,N2-bis[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl]-1,2-ethanediamine (2:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=3344-16-9 (retrieved 2024-04-20) (CAS RN: 3344-16-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H64N2.C16H18N2O4S/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t37-,38-,39-,40-,41+,42+;11-,12+,14-/m01/s1

InChIKey

InChIKey=ONGBINGNKYUOFO-PLYCCKFBSA-N

SMILES

C[C@@]12[C@]([C@@](CNCCNC[C@@]3(C)[C@]4([C@@](C)(C=5C(CC4)=CC(C(C)C)=CC5)CCC3)[H])(C)CCC1)(CCC=6C2=CC=C(C(C)C)C6)[H].C(O)(=O)[C@@H]1N2[C@@]([C@H](NC(CC3=CC=CC=C3)=O)C2=O)(SC1(C)C)[H]

Canonical SMILES

O=C(O)C1N2C(=O)C(NC(=O)CC=3C=CC=CC3)C2SC1(C)C.C=1C=C2C(=CC1C(C)C)CCC3C2(C)CCCC3(C)CNCCNCC4(C)CCCC5(C6=CC=C(C=C6CCC54)C(C)C)C

Other Names for this Substance

  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-, compd. with N1,N2-bis[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl]-1,2-ethanediamine (2:1)
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-, compd. with N,N′-bis(dehydroabietyl)ethylenediamine (2:1)
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2α,5α,6β)]-, compd. with [1R-[1α(1R*,4aS*,10aR*),4aβ,10aα]]-N,N′-bis[[1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl]-1,2-ethanediamine (2:1)
  • Penicillin G, compd. with N,N′-bis[(1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-1-phenanthryl)methyl]ethylenediamine (2:1)
  • Penicillin G, compd. with N,N′-bis(dehydroabietyl)ethylenediamine (2:1)

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