Penimepicycline

CAS Registry Number®

4599-60-4
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CAS Name

Penimepicycline

Molecular Formula

C29H38N4O9.C16H18N2O5S

Cite this Page

Penimepicycline.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4599-60-4 (retrieved 2022-01-28) (CAS RN: 4599-60-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C29H38N4O9.C16H18N2O5S/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34;1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t16-,17-,22-,28+,29-;11-,12+,14-/m01/s1

InChIKey

InChIKey=MEGKRPMNPGTIIG-VNYBMUHKSA-N

SMILES

C(O)(=O)[C@@H]1N2[C@@]([C@H](NC(COC3=CC=CC=C3)=O)C2=O)(SC1(C)C)[H].O[C@@]12[C@@](C[C@]3(C(=C1O)C(=O)C=4C([C@@]3(C)O)=CC=CC4O)[H])([C@H](N(C)C)C(O)=C(C(NCN5CCN(CCO)CC5)=O)C2=O)[H]

Canonical SMILES

O=C(O)C1N2C(=O)C(NC(=O)COC=3C=CC=CC3)C2SC1(C)C.O=C(NCN1CCN(CCO)CC1)C=2C(=O)C3(O)C(O)=C4C(=O)C=5C(O)=CC=CC5C(O)(C)C4CC3C(C2O)N(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-phenoxyacetyl)amino]-, (2S,5R,6R)-, compd. with (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-N-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-6-methyl-1,11-dioxo-2-naphthacenecarboxamide (1:1)
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-, compd. with 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-N-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-6-methyl-1,11-dioxo-2-naphthacenecarboxamide (1:1)
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-, [2S-(2α,5α,6β)]-, compd. with [4S-(4α,4aα,5aα,6β,12aα)]-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-N-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-6-methyl-1,11-dioxo-2-naphthacenecarboxamide (1:1)
  • Penicillin V, compd. with 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-N-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
  • Penicillin V, salt with 4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-N-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-6-methyl-1,11-dioxo-2-naphthacenecarboxamide

Deleted or Replaced CAS Registry Numbers

106298-51-5, 7276-48-4, 8056-76-6, 12042-06-7