Compound Summary for: CID 9919

Molecular Formula: C18H21NaO5S   Molecular Weight: 372.411109   InChIKey: VUCAHVBMSFIGAI-ZFINNJDLSA-M
Compound Information
CID 9919
Create Date: 2005-06-24
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 372.411109 [g/mol]
Molecular FormulaC18H21NaO5S
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count1
Exact Mass372.100739
MonoIsotopic Mass372.100739
Topological Polar Surface Area91.9
Heavy Atom Count25
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
InChIInChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1
InChIKeyVUCAHVBMSFIGAI-ZFINNJDLSA-M
Canonical SMILESCC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]
Isomeric SMILESC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]
Old Version Substance Information