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sodium,4-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,,13-dimethyl-1

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摘 要: sodium,4-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,,13-dimethyl-17-(2-oxo-5H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate,Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CCOC5=O)
[Synonyms]

[Structure]
 sodium,4-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,,13-dimethyl-1

[ Properties Computed from Structure]
Molecular Weight496.56825 [g/mol]
Molecular FormulaC27H37NaO7
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count5
Exact Mass496.243698
MonoIsotopic Mass496.243698
Topological Polar Surface Area113
Heavy Atom Count35
Formal Charge0
Complexity905
Isotope Atom Count0
Defined Atom StereoCenter Count8
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: sodium
4-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,
13-dimethyl-17-(2-oxo-5H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,
17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CCOC5=O)O)C)OC(=O)CCC(=O)[O-].[Na+]
Isomeric SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CCOC5=
O)O)C)OC(=O)CCC(=O)[O-].[Na+]
InChI: InChI=1/C27H38O7.Na/c1-25-11-7-17(34-23(30)6-5-22(28)29)15-16(25)3-4-21-
20(25)8-12-26(2)19(9-13-27(21,26)32)18-10-14-33-24(18)31;/h10,16-17,
19-21,32H,3-9,11-15H2,1-2H3,(H,28,29);/q;+1/p-1/t16-,17+,19-,20+,21-,
25+,26-,27+;/m1./s1/fC27H37O7.Na/q-1;m

 
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