Cas no 80394-99-6 ([9,9'-Biphenanthrene]-5,5',8,8',10,10'(2H,2'H)-hexone, 1,1',3,3',4,4',4a,4'a,9,9',10a,10'a-dodecahydro-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(1-methylethyl)-, (4aS,4'aS,9S,9'S,10aS,10'aS)- (9CI))

[9,9'-Biphenanthrene]-5,5',8,8',10,10'(2H,2'H)-hexone, 1,1',3,3',4,4',4a,4'a,9,9',10a,10'a-dodecahydro-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(1-methylethyl)-, (4aS,4'aS,9S,9'S,10aS,10'aS)- (9CI) structure
80394-99-6 structure
Product Name:[9,9'-Biphenanthrene]-5,5',8,8',10,10'(2H,2'H)-hexone, 1,1',3,3',4,4',4a,4'a,9,9',10a,10'a-dodecahydro-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(1-methylethyl)-, (4aS,4'aS,9S,9'S,10aS,10'aS)- (9CI)
CAS No:80394-99-6
MF:C40H50O8
MW:658.820212841034
CID:730775
Update Time:2024-03-01

[9,9'-Biphenanthrene]-5,5',8,8',10,10'(2H,2'H)-hexone, 1,1',3,3',4,4',4a,4'a,9,9',10a,10'a-dodecahydro-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(1-methylethyl)-, (4aS,4'aS,9S,9'S,10aS,10'aS)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • [9,9'-Biphenanthrene]-5,5',8,8',10,10'(2H,2'H)-hexone,1,1',3,3',4,4',4a,4'a,9,9',10a,10'a-dodecahydro-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(1-methylethyl)-,(4aS,4'aS,9S,9'S,10aS,10'aS)- (9CI)
    • [9,9'-Biphenanthrene]-5,5',8,8',10,10'(2H,2'H)-hexone,1,1',3,3',4,4',4a,4'a,9,9',10a,10'a-dodecahydro-6,6'-dihydroxy-1,1,1',1
    • [9,9'-Biphenanthrene]-5,5',8,8',10,10'(2H,2'H)-hexone,1,1',3,3',4,4',4a,4'a,9,9',10a,10'a-dodecahydro-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(1-methylethyl)-,(4aS,4'aS,9S,9'S,10aS,10'aS)-
    • Grandidone C
    • CID 102063060
    • [9,9'-Biphenanthrene]-5,5',8,8',10,10'(2H,2'H)-hexone, 1,1',3,3',4,4',4a,4'a,9,9',10a,10'a-dodecahydro-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(1-methylethyl)-, (4aS,4'aS,9S,9'S,10aS,10'aS)- (9CI)
    • Inchi： 1S/C40H50O8/c1-17(2)19-27(41)23-21(31(45)35-37(5,6)13-11-15-39(35,9)25(23)33(47)29(19)43)22-24-26(34(48)30(44)20(18(3)4)28(24)42)40(10)16-12-14-38(7,8)36(40)32(22)46/h17-18,21-22,35-36,41-42H,11-16H2,1-10H3/t21-,22-,35-,36-,39+,40+/m0/s1
    • InChI Key： HCNWHVLOUGMCJF-FVIHBDCBSA-N
    • SMILES： O=C1[C@H](C2C(=C(C(C)C)C(C(C=2[C@@]2(C)CCCC(C)(C)[C@@H]21)=O)=O)O)[C@H]1C2C(=C(C(C)C)C(C(C=2[C@@]2(C)CCCC(C)(C)[C@@H]2C1=O)=O)=O)O

Computed Properties

  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 48
  • Rotatable Bond Count: 3
  • Complexity: 1630
  • Topological Polar Surface Area: 143

Experimental Properties

  • Density: 1.26±0.1 g/cm3(Predicted)
  • Boiling Point: 767.3±60.0 °C(Predicted)
  • pka: 4.20±1.00(Predicted)

[9,9'-Biphenanthrene]-5,5',8,8',10,10'(2H,2'H)-hexone, 1,1',3,3',4,4',4a,4'a,9,9',10a,10'a-dodecahydro-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(1-methylethyl)-, (4aS,4'aS,9S,9'S,10aS,10'aS)- (9CI) Related Literature

Related Categories

80394-99-6 ([9,9'-Biphenanthrene]-5,5',8,8',10,10'(2H,2'H)-hexone, 1,1',3,3',4,4',4a,4'a,9,9',10a,10'a-dodecahydro-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(1-methylethyl)-, (4aS,4'aS,9S,9'S,10aS,10'aS)- (9CI)) Related Products

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