Cas no 125187-56-6 (Benzeneacetic acid, a-hydroxy-,(5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(phenylacetyl)oxy]-8H,15H-7a,14a-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-ylester, (aR)- (9CI))

Benzeneacetic acid, a-hydroxy-,(5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(phenylacetyl)oxy]-8H,15H-7a,14a-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-ylester, (aR)- (9CI) structure
125187-56-6 structure
Product Name:Benzeneacetic acid, a-hydroxy-,(5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(phenylacetyl)oxy]-8H,15H-7a,14a-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-ylester, (aR)- (9CI)
CAS No:125187-56-6
MF:C34H28N2O8S2
MW:656.724726676941
CID:143330
PubChem ID:164199
Update Time:2025-04-19

Benzeneacetic acid, a-hydroxy-,(5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(phenylacetyl)oxy]-8H,15H-7a,14a-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-ylester, (aR)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Benzeneacetic acid, a-hydroxy-,(5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(phenylacetyl)oxy]-8H,15H-7a,14a-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-ylester, (aR)- (9CI)
    • Benzeneacetic acid, a-hydroxy-,(5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12...
    • Benzeneacetic acid, a-hydroxy-,(5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(phenylacetyl)oxy]-8H,15H-7a,
    • Benzeneacetic acid, a-hydroxy-,(5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(phenylacetyl)oxy]-8H,15H-7a,14a-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a
    • emethallicin A
    • (5S,5aS,7aR,12S,12aS,14aR)-7,14-dioxo-12-[(phenylacetyl)oxy]-5,5a,12,12a-tetrahydro-8H,15H-7a,14a-epidithiooxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol
    • Benzeneacetic acid, alpha-hydroxy-, 5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-8H,15H-7a,14a-epidithio-7H,14H-oxepino(3'',4'':4',5')pyrrolo(1',2':4,5)pyrazino(1,2-a)indol-5-yl ester, (5S-(5alpha(S*),5aalpha,7abeta,12alpha,12aalpha,14abeta))-
    • 7aβ,14aβ-Epidithio-5,5aα,8,12,12aα,15-hexahydro-5α-[(R)-hydroxyphenylacetoxy]-12α-phenylacetoxy-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indole-7,14-dione
    • 7,14-Dioxo-12-[(phenylacetyl)oxy]-5,5a,12,12a-tetrahydro-7H,8H,14H,15H-7a,14a-epidithiooxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl hydroxy(phenyl)acetate
    • DTXSID60925043
    • 125187-56-6
    • CHEBI:221871
    • [(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate
    • Inchi： 1S/C34H28N2O8S2/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1
    • InChI Key： JJGPWGDUIHLXRM-TYQBLOPUSA-N
    • SMILES： S1[C@]23C(N4[C@@H]5[C@H](C=COC=C5C[C@]4(C(N2[C@@H]2[C@H](C=CC=C2C3)OC(CC2C=CC=CC=2)=O)=O)S1)OC([C@@H](C1C=CC=CC=1)O)=O)=O

Computed Properties

  • Exact Mass: 656.12870820g/mol
  • Monoisotopic Mass: 656.12870820g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 46
  • Rotatable Bond Count: 8
  • Complexity: 1450
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.5
  • Topological Polar Surface Area: 173?2

Benzeneacetic acid, a-hydroxy-,(5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(phenylacetyl)oxy]-8H,15H-7a,14a-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-ylester, (aR)- (9CI) Related Literature

Related Categories

125187-56-6 (Benzeneacetic acid, a-hydroxy-,(5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(phenylacetyl)oxy]-8H,15H-7a,14a-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-ylester, (aR)- (9CI)) Related Products

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