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[(5'S,8'R,9'S,10'R,11'R,13'S,14'R,17'S)-17'-acetyl-10',,13'-dimethyl-

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摘 要: [(5'S,8'R,9'S,10'R,11'R,13'S,14'R,17'S)-17'-acetyl-10',,13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate,Canonical SMILES: CC(=O)C1CCC2C1(CC(C3C2CCC4C3(C(=O)CC5(C4)O
[Synonyms]

[Structure]
 [(5'S,8'R,9'S,10'R,11'R,13'S,14'R,17'S)-17'-acetyl-10',,13'-dimethyl-

[ Properties Computed from Structure]
Molecular Weight432.54974 [g/mol]
Molecular FormulaC25H36O6
XLogP3.2
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count3
Tautomer Count6
Exact Mass432.251189
MonoIsotopic Mass432.251189
Topological Polar Surface Area78.9
Heavy Atom Count31
Formal Charge0
Complexity800
Isotope Atom Count0
Defined Atom StereoCenter Count8
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(5'S,8'R,9'S,10'R,11'R,13'S,14'R,17'S)-17'-acetyl-10',
13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,
17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate
Canonical SMILES: CC(=O)C1CCC2C1(CC(C3C2CCC4C3(C(=O)CC5(C4)OCCO5)C)OC(=O)C)C
Isomeric SMILES: CC(=O)[C@H]1CC[C@H]2[C@@]1(C[C@H]([C@H]3[C@@H]2CC[C@@H]4[C@]3(C(=O)CC5
(C4)OCCO5)C)OC(=O)C)C
InChI: InChI=1/C25H36O6/c1-14(26)18-7-8-19-17-6-5-16-11-25(29-9-10-30-25)13-21
(28)24(16,4)22(17)20(31-15(2)27)12-23(18,19)3/h16-20,22H,5-13H2,
1-4H3/t16-,17+,18+,19+,20+,22+,23+,24-/m0/s1

 
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