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Sancycline

CAT: 0926-FD73245-04Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-FD73245-04Size:10 g
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CAS Number
808-26-4
Synonyms
(4S,4aS,5aR,12aS) -4- (Dimethylamino) -1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide
MDL Number
MFCD00864992
Smiles
CN (C) [C@H]1[C@@H]2C[C@@H]3CC4=C (C (=CC=C4) O) C (=C3C (=O) [C@@]2 (C (=C (C1=O) C (=O) N) O) O) O
Molecular Formula
C21H22N2O7
Molecular Weight
414.41 g/mol
Controlled
No

Chemical Information

Sancycline

Sancycline is a member of tetracyclines.

CAS Number808-26-4
PubChem CID54688686
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC21H22N2O7
Molecular Weight414.4
XLogP1.2
Topological Polar Surface Area161
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity892
SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O
InChI
InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24-25,28,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1
InChIKey
MTCQOMXDZUULRV-ADOAZJKMSA-N
Chemical Structure
2D Structure
2D structure of Sancycline
CAS: 808-26-4
CID: 54688686
Formula: C21H22N2O7
MW: 414.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.4
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass414.14270105
Monoisotopic Mass414.14270105
Topological Polar Surface Area161 Ų
Heavy Atom Count30
Formal Charge0
Complexity892
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA1118-25Sancycline
S076-50MGSancycline hydrochloride

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