Cas no 11076-26-9 (Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylicacid,3-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,7,8,9,10,11,12,12a-tetradecahydro-9-hydroxy-3a,10,10-trimethyl-,(3R,3aR,5aR,9R,12aR,12bR)- (9CI))

Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylicacid,3-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,7,8,9,10,11,12,12a-tetradecahydro-9-hydroxy-3a,10,10-trimethyl-,(3R,3aR,5aR,9R,12aR,12bR)- (9CI) structure
11076-26-9 structure
Product Name:Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylicacid,3-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,7,8,9,10,11,12,12a-tetradecahydro-9-hydroxy-3a,10,10-trimethyl-,(3R,3aR,5aR,9R,12aR,12bR)- (9CI)
CAS No:11076-26-9
MF:C30H50O5
MW:490.715010166168
CID:220073
Update Time:2024-02-28

Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylicacid,3-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,7,8,9,10,11,12,12a-tetradecahydro-9-hydroxy-3a,10,10-trimethyl-,(3R,3aR,5aR,9R,12aR,12bR)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylicacid,3-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,7,8,9,10,11,12,12a-tetradecahydro-9-hydroxy-3a,10,10-trimethyl-,(3R,3aR,5aR,9R,12aR,12bR)- (9CI)
    • (24R)-3α,24,25-Trihydroxy-B(9a)-homo-19-norlanost-5(10)-en-30-oic acid
    • Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylicacid,3-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,7,8,9,10,
    • Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylicacid,3-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,7,8,9,10,11,12,12a-tetradecahydro-9-hydroxy-3a,10,10-trimethyl-,(3R,3aR,5aR,9R,12aR,
    • B(9a)-Homo-19-norlanost-5(10)-en-30-oicacid, 3,24,25-trihydroxy-, (3a,24R)-
    • Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylic acid,3-(4,5-dihydroxy-1,5-dimethylhexyl)-2,3,3a,4,5,5a,6,7,8,9,10,11,12,12a-tetradecahydro-9-hydroxy-3a,10,10-trimethyl-,[3R-[3a(1R*,4R*),3aa,5ab,9b,12aa,12bb]]-
    • Lyofoligenic acid (8CI)
    • Lyofoligenic acid
    • Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylic acid, 3-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,7,8,9,10,11,12,12a-tetradecahydro-9-hydroxy-3a,10,10-trimethyl-, (3R,3aR,5aR,9R,12aR,12bR)- (9CI)
    • Inchi： 1S/C30H50O5/c1-18(7-11-25(32)28(4,5)35)21-14-16-30(26(33)34)23-10-9-22-19(8-12-24(31)27(22,2)3)17-20(23)13-15-29(21,30)6/h18,20-21,23-25,31-32,35H,7-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,24-,25-,29-,30+/m1/s1
    • InChI Key： XPLCNZRNTUXDJC-XDRSMLTOSA-N
    • SMILES： [C@@H]1([C@H](C)CC[C@@H](O)C(O)(C)C)[C@]2(C)[C@](C(O)=O)([C@]3([H])CCC4C(C)(C)[C@H](O)CCC=4C[C@@]3([H])CC2)CC1

Computed Properties

  • Exact Mass: 272.08309
  • Monoisotopic Mass: 490.366
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 6
  • Complexity: 859
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 98A^2

Experimental Properties

  • Density: 1.14±0.1 g/cm3(Predicted)
  • Melting Point: 210-212 °C
  • Boiling Point: 640.7±55.0 °C(Predicted)
  • PSA: 52.54
  • pka: 6.91±0.70(Predicted)

Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylicacid,3-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,7,8,9,10,11,12,12a-tetradecahydro-9-hydroxy-3a,10,10-trimethyl-,(3R,3aR,5aR,9R,12aR,12bR)- (9CI) Related Literature

Related Categories

11076-26-9 (Benzo[4,5]cyclohept[1,2-e]indene-12b(1H)-carboxylicacid,3-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,7,8,9,10,11,12,12a-tetradecahydro-9-hydroxy-3a,10,10-trimethyl-,(3R,3aR,5aR,9R,12aR,12bR)- (9CI)) Related Products

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