Compound Summary for: CID 70691430

Molecular Formula: C22H21CaClN2O8   Molecular Weight: 516.94174   InChIKey: UBMJHBSFOSHNSC-LYNLVHCPSA-L
Compound Information
CID 70691430
Create Date: 2013-02-04
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 516.94174 [g/mol]
Molecular FormulaC22H21CaClN2O8
H-Bond Donor4
H-Bond Acceptor9
Rotatable Bond Count2
Exact Mass516.061234
MonoIsotopic Mass516.061234
Topological Polar Surface Area187
Heavy Atom Count34
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namecalcium;(4S,4aS,6S,12aR)-2-carbamoyl-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate
InChIInChI=1S/C22H23ClN2O8.Ca/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);/q;+2/p-2/t7?,8-,15-,21-,22-;/m0./s1
InChIKeyUBMJHBSFOSHNSC-LYNLVHCPSA-L
Canonical SMILESCC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)[O-])O)[O-])C(=O)N)N(C)C)O.[Ca+2]
Isomeric SMILESC[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)[O-])O)[O-])C(=O)N)N(C)C)O.[Ca+2]
Old Version Substance Information