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[(3E,5S,6S,7S,8R,9S,11E,13S)-8-hydroxy-5,7,9,11-tetramethyl-13-[(2S,,

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摘 要: [(3E,5S,6S,7S,8R,9S,11E,13S)-8-hydroxy-5,7,9,11-tetramethyl-13-[(2S,,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-1,3,11-trien-6-yl],carbamate,Canonical SMILES: CC1C=CC(=O)OC1C(C)C=C(C)CC(C)C(C(C)C(C(C)C=CC=C)OC(=O)N)O,Isomeric SMILES: C[C@H]1
[Synonyms]

[Structure]
 [(3E,5S,6S,7S,8R,9S,11E,13S)-8-hydroxy-5,7,9,11-tetramethyl-13-[(2S,,

[ Properties Computed from Structure]
Molecular Weight433.58086 [g/mol]
Molecular FormulaC25H39NO5
XLogP4.1
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count12
Tautomer Count2
Exact Mass433.282823
MonoIsotopic Mass433.282823
Topological Polar Surface Area98.9
Heavy Atom Count31
Formal Charge0
Complexity711
Isotope Atom Count0
Defined Atom StereoCenter Count8
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count2
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(3E,5S,6S,7S,8R,9S,11E,13S)-8-hydroxy-5,7,9,11-tetramethyl-13-[(2S,
3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-1,3,11-trien-6-yl]
carbamate
Canonical SMILES: CC1C=CC(=O)OC1C(C)C=C(C)CC(C)C(C(C)C(C(C)C=CC=C)OC(=O)N)O
Isomeric SMILES: C[C@H]1C=CC(=O)O[C@@H]1[C@@H](C)\C=C(/C)\C[C@H](C)[C@H]([C@H](C)[C@H](
[C@@H](C)\C=C\C=C)OC(=O)N)O
InChI: InChI=1/C25H39NO5/c1-8-9-10-16(3)24(31-25(26)29)20(7)22(28)18(5)13-15(2)
14-19(6)23-17(4)11-12-21(27)30-23/h8-12,14,16-20,22-24,28H,1,13H2,2-7H3,
(H2,26,29)/b10-9-,15-14-/t16-,17-,18-,19-,20-,22+,23-,24-/m0/s1/f/h26H2

 
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