Oxytetracycline calcium

C22H24CaN2O9 — CID 54682935

IUPAC—
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca]
InChIInChI=1S/C22H24N2O9.Ca/c1-21(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;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/t12-,13-,14+,17+,21-,22+;/m1./s1
InChIKeyQMRSMEWUOGCGKH-IFLJXUKPSA-N
MW500.52 g/mol
LogP-1.78
Rot. Bonds2

About Oxytetracycline calcium

Oxytetracycline calcium (PubChem CID 54682935) has the molecular formula C22H24CaN2O9 and a molecular weight of 500.52 g/mol.

Molecular Properties

Compound NameOxytetracycline calcium
PubChem CID54682935
Molecular FormulaC22H24CaN2O9
Molecular Weight500.52 g/mol
Exact Mass500.11
IUPAC Name—
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca]
InChIInChI=1S/C22H24N2O9.Ca/c1-21(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;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/t12-,13-,14+,17+,21-,22+;/m1./s1
InChIKeyQMRSMEWUOGCGKH-IFLJXUKPSA-N
XLogP-1.78
TPSA201.85 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 5-1.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Tetracycline
CID 54675776
Terramycin
CID 54675779
4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid
CID 54671203
Achromycin
CID 54685734
Doxycycline Hydrochloride
CID 54685920
Doxycycline hyclate
CID 54705095
Chlortetracycline
CID 54675777
Deganol
CID 54680103
Demeclocycline
CID 54680690
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, hydrochloride (1:1), (4S,4aS,5aS,6S,12aS)-
CID 54704426
Doryx
CID 54686183
Methacycline Hydrochloride
CID 54685047

Frequently Asked Questions

What is the IUPAC name of Oxytetracycline calcium?
The IUPAC name of Oxytetracycline calcium (CID 54682935) is not available.
What is the SMILES notation for Oxytetracycline calcium?
The canonical SMILES for Oxytetracycline calcium is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca].
What is the InChIKey of Oxytetracycline calcium?
The InChIKey is QMRSMEWUOGCGKH-IFLJXUKPSA-N. The full InChI is InChI=1S/C22H24N2O9.Ca/c1-21(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;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/t12-,13-,14+,17+,21-,22+;/m1./s1.
What are the key properties of Oxytetracycline calcium?
Oxytetracycline calcium has a molecular weight of 500.52 g/mol, XLogP of -1.78, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Oxytetracycline calcium is sourced from PubChem (CID 54682935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).