(4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H36F3N3O9 — CID 58461503

IUPAC(4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CCC(=O)Cc2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C34H36F3N3O9/c1-39(2)22-14-16(7-8-18(41)11-15-5-9-19(10-6-15)49-34(35,36)37)27(42)24-20(22)12-17-13-21-26(40(3)4)29(44)25(32(38)47)31(46)33(21,48)30(45)23(17)28(24)43/h5-6,9-10,14,17,21,26,42-43,46,48H,7-8,11-13H2,1-4H3,(H2,38,47)/t17-,21-,26-,33-/m1/s1
InChIKeyLANUGYILLGQKIF-CIJBKEGPSA-N
MW687.67 g/mol
LogP2.67
Rot. Bonds9

About (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461503) has the molecular formula C34H36F3N3O9 and a molecular weight of 687.67 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461503
Molecular FormulaC34H36F3N3O9
Molecular Weight687.67 g/mol
Exact Mass687.24
IUPAC Name(4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CCC(=O)Cc2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C34H36F3N3O9/c1-39(2)22-14-16(7-8-18(41)11-15-5-9-19(10-6-15)49-34(35,36)37)27(42)24-20(22)12-17-13-21-26(40(3)4)29(44)25(32(38)47)31(46)33(21,48)30(45)23(17)28(24)43/h5-6,9-10,14,17,21,26,42-43,46,48H,7-8,11-13H2,1-4H3,(H2,38,47)/t17-,21-,26-,33-/m1/s1
InChIKeyLANUGYILLGQKIF-CIJBKEGPSA-N
XLogP2.67
TPSA190.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.67
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

Minocycline
CID 54675783
Minocycline hydrochloride
CID 54685925
Omadacycline
CID 54697325
[4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride;[4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride
CID 54687245
4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
CID 54687237
N7-Demethylminocycline
CID 54739048
4-Epiminocycline
CID 54749602
(4R,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54686763
Omadacycline hydrochloride
CID 54746487
Minocycline Hydrochloride Dihydrate
CID 68858974
N4-Demethylminocycline
CID 91810539
(1S,4aS,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-1-(dimethylazaniumyl)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate
CID 51537604

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461503) is (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCC(=O)Cc2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LANUGYILLGQKIF-CIJBKEGPSA-N. The full InChI is InChI=1S/C34H36F3N3O9/c1-39(2)22-14-16(7-8-18(41)11-15-5-9-19(10-6-15)49-34(35,36)37)27(42)24-20(22)12-17-13-21-26(40(3)4)29(44)25(32(38)47)31(46)33(21,48)30(45)23(17)28(24)43/h5-6,9-10,14,17,21,26,42-43,46,48H,7-8,11-13H2,1-4H3,(H2,38,47)/t17-,21-,26-,33-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 687.67 g/mol, XLogP of 2.67, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).