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(5S,8R,9S,10S,13S,14S)-17-ethynyl-10,,13-dimethyl-3-(4-nitrophenoxy)i

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摘 要: (5S,8R,9S,10S,13S,14S)-17-ethynyl-10,,13-dimethyl-3-(4-nitrophenoxy)imino-2,4,5,6,7,8,9,11,12,14,15,,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol,Canonical SMILES: CC12CCC(=NOC3=CC=C(C=C3)[N+](=O)[O-])CC1CCC4C2CCC5(C4CCC5(C#C)O)C,Isomeric SMILES
[Synonyms]

[Structure]
 (5S,8R,9S,10S,13S,14S)-17-ethynyl-10,,13-dimethyl-3-(4-nitrophenoxy)i

[ Properties Computed from Structure]
Molecular Weight450.56986 [g/mol]
Molecular FormulaC27H34N2O4
XLogP6.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Exact Mass450.251858
MonoIsotopic Mass450.251858
Topological Polar Surface Area85
Heavy Atom Count33
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom StereoCenter Count6
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5S,8R,9S,10S,13S,14S)-17-ethynyl-10,
13-dimethyl-3-(4-nitrophenoxy)imino-2,4,5,6,7,8,9,11,12,14,15,
16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
Canonical SMILES: CC12CCC(=NOC3=CC=C(C=C3)[N+](=O)[O-])CC1CCC4C2CCC5(C4CCC5(C#C)O)C
Isomeric SMILES: C[C@]12CCC(=NOC3=CC=C(C=C3)[N+](=O)[O-])C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5(
[C@H]4CCC5(C#C)O)C
InChI: InChI=1/C27H34N2O4/c1-4-27(30)16-13-24-22-10-5-18-17-19(28-33-21-8-6-20
(7-9-21)29(31)32)11-14-25(18,2)23(22)12-15-26(24,27)3/h1,6-9,18,22-24,
30H,5,10-17H2,2-3H3/b28-19+/t18-,22-,23+,24+,25-,26-,27u/m0/s1

 
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