Aquacycline

C22H25ClN2O9 — CID 54682937

IUPAC(4S,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
SMILESC[C@@]1(C2[C@@H](C3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl
InChIInChI=1S/C22H24N2O9.ClH/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);1H/t12?,13?,14-,17-,21+,22-;/m0./s1
InChIKeySVDOODSCHVSYEK-WOYDFFIASA-N
MW496.90 g/mol
LogP—
Rot. Bonds2

About Aquacycline

Aquacycline (PubChem CID 54682937) has the molecular formula C22H25ClN2O9 and a molecular weight of 496.90 g/mol. Its IUPAC name is (4S,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameAquacycline
PubChem CID54682937
Molecular FormulaC22H25ClN2O9
Molecular Weight496.90 g/mol
Exact Mass496.12
IUPAC Name(4S,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
SMILESC[C@@]1(C2[C@@H](C3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl
InChIInChI=1S/C22H24N2O9.ClH/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);1H/t12?,13?,14-,17-,21+,22-;/m0./s1
InChIKeySVDOODSCHVSYEK-WOYDFFIASA-N
XLogP—
TPSA202.00 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity1000

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.90
H-Bond Donors ≤ 58
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
Oxytetracycline calcium
CID 54682935

Frequently Asked Questions

What is the IUPAC name of Aquacycline?
The IUPAC name of Aquacycline (CID 54682937) is (4S,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride.
What is the SMILES notation for Aquacycline?
The canonical SMILES for Aquacycline is C[C@@]1(C2[C@@H](C3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl.
What is the InChIKey of Aquacycline?
The InChIKey is SVDOODSCHVSYEK-WOYDFFIASA-N. The full InChI is InChI=1S/C22H24N2O9.ClH/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);1H/t12?,13?,14-,17-,21+,22-;/m0./s1.
What are the key properties of Aquacycline?
Aquacycline has a molecular weight of 496.90 g/mol, XLogP of not available, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Aquacycline is sourced from PubChem (CID 54682937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).