CALCIUM OXYTETRACYCLINE

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Keyword(s): Human Neurotoxin
Molecule Category Salt-form
UNII M90SJ24J2X
EPA CompTox DTXSID2034413

Structure

InChI Key KIPLYOUQVMMOHB-MXWBXKMOSA-L
Smiles [Ca++].CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O
InChI
InChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*12-,13-,14+,17+,21-,22+;/m11./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H46CaN4O18
Molecular Weight 958.24
AlogP -2.6
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 4.0
Polar Surface Area 411.34
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 7179-50-2
NORMAN SUSDAT
FDA SRS M90SJ24J2X
PubChem 387114026
ChemSpider 32699279.0
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