(4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H41N5O8 — CID 89490298

IUPAC(4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCOc1ccc(CNc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(ON)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1C
InChIInChI=1S/C33H41N5O8/c1-7-45-22-9-8-16(10-15(22)2)14-36-20-13-21(37(3)4)18-11-17-12-19-26(38(5)6)29(46-35)25(32(34)43)31(42)33(19,44)30(41)23(17)28(40)24(18)27(20)39/h8-10,13,17,19,26,36,39-40,44H,7,11-12,14,35H2,1-6H3,(H2,34,43)/t17-,19-,26-,33-/m0/s1
InChIKeyRVBRIBJSXYLUHK-TWNGHUDGSA-N
MW635.72 g/mol
LogP1.68
Rot. Bonds9

About (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 89490298) has the molecular formula C33H41N5O8 and a molecular weight of 635.72 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID89490298
Molecular FormulaC33H41N5O8
Molecular Weight635.72 g/mol
Exact Mass635.30
IUPAC Name(4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCOc1ccc(CNc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(ON)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1C
InChIInChI=1S/C33H41N5O8/c1-7-45-22-9-8-16(10-15(22)2)14-36-20-13-21(37(3)4)18-11-17-12-19-26(38(5)6)29(46-35)25(32(34)43)31(42)33(19,44)30(41)23(17)28(40)24(18)27(20)39/h8-10,13,17,19,26,36,39-40,44H,7,11-12,14,35H2,1-6H3,(H2,34,43)/t17-,19-,26-,33-/m0/s1
InChIKeyRVBRIBJSXYLUHK-TWNGHUDGSA-N
XLogP1.68
TPSA200.91 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 51.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 89490298) is (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCOc1ccc(CNc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(ON)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1C.
What is the InChIKey of (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is RVBRIBJSXYLUHK-TWNGHUDGSA-N. The full InChI is InChI=1S/C33H41N5O8/c1-7-45-22-9-8-16(10-15(22)2)14-36-20-13-21(37(3)4)18-11-17-12-19-26(38(5)6)29(46-35)25(32(34)43)31(42)33(19,44)30(41)23(17)28(40)24(18)27(20)39/h8-10,13,17,19,26,36,39-40,44H,7,11-12,14,35H2,1-6H3,(H2,34,43)/t17-,19-,26-,33-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 635.72 g/mol, XLogP of 1.68, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-3-aminooxy-4,7-bis(dimethylamino)-9-[(4-ethoxy-3-methylphenyl)methylamino]-10,11,12a-trihydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 89490298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).