(4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H32F3N3O9 — CID 58461267

IUPAC(4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)cc1CNC(=O)C(F)(F)F
InChIInChI=1S/C32H32F3N3O9/c1-4-47-20-8-5-13(9-15(20)12-37-30(45)32(33,34)35)16-6-7-19(39)22-17(16)10-14-11-18-24(38(2)3)26(41)23(29(36)44)28(43)31(18,46)27(42)21(14)25(22)40/h5-9,14,18,24,39-40,43,46H,4,10-12H2,1-3H3,(H2,36,44)(H,37,45)/t14-,18-,24?,31-/m1/s1
InChIKeyWCHQGZRHIWRGLS-MHFSAOIFSA-N
MW659.61 g/mol
LogP2.21
Rot. Bonds7

About (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461267) has the molecular formula C32H32F3N3O9 and a molecular weight of 659.61 g/mol. Its IUPAC name is (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461267
Molecular FormulaC32H32F3N3O9
Molecular Weight659.61 g/mol
Exact Mass659.21
IUPAC Name(4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)cc1CNC(=O)C(F)(F)F
InChIInChI=1S/C32H32F3N3O9/c1-4-47-20-8-5-13(9-15(20)12-37-30(45)32(33,34)35)16-6-7-19(39)22-17(16)10-14-11-18-24(38(2)3)26(41)23(29(36)44)28(43)31(18,46)27(42)21(14)25(22)40/h5-9,14,18,24,39-40,43,46H,4,10-12H2,1-3H3,(H2,36,44)(H,37,45)/t14-,18-,24?,31-/m1/s1
InChIKeyWCHQGZRHIWRGLS-MHFSAOIFSA-N
XLogP2.21
TPSA199.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.61
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518807
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropanoylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653935
(4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680912
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034
(4S,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylcarbamoyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475531
4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692012
(4aS,5aR,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475303
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54713444
methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
CID 54692101
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741468
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxymethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476426

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461267) is (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCOc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)cc1CNC(=O)C(F)(F)F.
What is the InChIKey of (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WCHQGZRHIWRGLS-MHFSAOIFSA-N. The full InChI is InChI=1S/C32H32F3N3O9/c1-4-47-20-8-5-13(9-15(20)12-37-30(45)32(33,34)35)16-6-7-19(39)22-17(16)10-14-11-18-24(38(2)3)26(41)23(29(36)44)28(43)31(18,46)27(42)21(14)25(22)40/h5-9,14,18,24,39-40,43,46H,4,10-12H2,1-3H3,(H2,36,44)(H,37,45)/t14-,18-,24?,31-/m1/s1.
What are the key properties of (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 659.61 g/mol, XLogP of 2.21, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-ethoxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).