Cas no 20072-28-0 ((8aS,12S,12aS,13R)-3,12-dihydroxy-9-(methoxycarbonyl)-13-methyl-8,8a,12a,13-tetrahydro-12H-11-oxa-7,13a-diazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene-6-carboxylic acid)

(8aS,12S,12aS,13R)-3,12-dihydroxy-9-(methoxycarbonyl)-13-methyl-8,8a,12a,13-tetrahydro-12H-11-oxa-7,13a-diazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene-6-carboxylic acid structure
20072-28-0 structure
Product Name:(8aS,12S,12aS,13R)-3,12-dihydroxy-9-(methoxycarbonyl)-13-methyl-8,8a,12a,13-tetrahydro-12H-11-oxa-7,13a-diazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene-6-carboxylic acid
CAS No:20072-28-0
MF:C22H20N2O7
MW:424.403406143188
CID:1390335
PubChem ID:5087852
Update Time:2025-04-20

(8aS,12S,12aS,13R)-3,12-dihydroxy-9-(methoxycarbonyl)-13-methyl-8,8a,12a,13-tetrahydro-12H-11-oxa-7,13a-diazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene-6-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • (8aS,12S,12aS,13R)-3,12-dihydroxy-9-(methoxycarbonyl)-13-methyl-8,8a,12a,13-tetrahydro-12H-11-oxa-7,13a-diazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene-6-carboxylic acid
    • (8R)-8aα,9,12aα,13-Tetrahydro-5,9β-dihydroxy-8α-methyl-8H-10-oxa-1,7b-diazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene-2,12-dicarboxylic acid 12-methyl ester
    • Adifoline
    • CHEBI:2488
    • (14S,18S,19S,20R)-5,18-dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid
    • Q27105684
    • DTXSID30331697
    • 20072-28-0
    • AC1L9C18
    • C09020
    • Inchi： 1S/C22H20N2O7/c1-9-18-12(14(21(28)30-2)8-31-22(18)29)6-15-19-13(7-16(23-15)20(26)27)11-5-10(25)3-4-17(11)24(9)19/h3-5,7-9,12,18,22,25,29H,6H2,1-2H3,(H,26,27)/t9-,12-,18-,22+/m1/s1
    • InChI Key： DJWXVEDJWPDUBQ-DEALGVFLSA-N
    • SMILES： O1C=C(C(=O)OC)[C@H]2CC3=C4C(=CC(C(=O)O)=N3)C3C=C(C=CC=3N4[C@H](C)[C@H]2[C@H]1O)O

Computed Properties

  • Exact Mass: 424.1271
  • Monoisotopic Mass: 424.12705098g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 3
  • Complexity: 788
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.9
  • Topological Polar Surface Area: 131?2

Experimental Properties

  • Density: 1.65
  • Boiling Point: 666.7°C at 760 mmHg
  • Flash Point: 357°C
  • Refractive Index: 1.751
  • PSA: 129.42

(8aS,12S,12aS,13R)-3,12-dihydroxy-9-(methoxycarbonyl)-13-methyl-8,8a,12a,13-tetrahydro-12H-11-oxa-7,13a-diazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene-6-carboxylic acid Related Literature

Related Categories

20072-28-0 ((8aS,12S,12aS,13R)-3,12-dihydroxy-9-(methoxycarbonyl)-13-methyl-8,8a,12a,13-tetrahydro-12H-11-oxa-7,13a-diazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene-6-carboxylic acid) Related Products

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