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Chemistry, part 2

Content language

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Concept information

... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > rel-sodium 2-((1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1h-phenanthro[2,1-e]isoindol-2(3h,4h,5bh)-yl)acetate

Preferred term

rel-sodium 2-((1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1h-phenanthro[2,1-e]isoindol-2(3h,4h,5bh)-yl)acetate  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C31H46NNaO7

has_role

inchi

  • InChI=1S/C31H47NO7.Na/c1-17(33)39-22-15-20-29(4)12-9-11-28(2,3)19(29)10-13-30(20,5)21-14-18(37-7)24-25(31(21,22)6)27(38-8)32(26(24)36)16-23(34)35;/h18-22,27H,9-16H2,1-8H3,(H,34,35);/q;+1/p-1/t18-,19+,20-,21+,22-,27+,29+,30-,31-;/m1./s1

inchikey

  • BBHAAZMOYFZRHO-YQLNDFCVSA-M

mass

  • 567.68920

monoisotopicmass

  • 567.31720

smiles

  • [Na+].[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@@H](C[C@@]34[H])OC)C(=O)N(CC([O-])=O)[C@H]5OC)[C@@]1(C)CCCC2(C)C

subset

  • 2_STAR

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:68046

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