(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol

C29H36N6O10 — CID 66971408

IUPAC(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol
SMILESCN(C)c1ccc(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.Cc1ncc([N+](=O)[O-])n1CCO
InChIInChI=1S/C23H27N3O7.C6H9N3O3/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;1-5-7-4-6(9(11)12)8(5)2-3-10/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);4,10H,2-3H2,1H3/t9-,11-,17-,23-;/m0./s1
InChIKeyJRRPPLIEHBSHJK-VQAITOIOSA-N
MW628.64 g/mol
LogP0.12
Rot. Bonds6

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol (PubChem CID 66971408) has the molecular formula C29H36N6O10 and a molecular weight of 628.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol
PubChem CID66971408
Molecular FormulaC29H36N6O10
Molecular Weight628.64 g/mol
Exact Mass628.25
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol
SMILESCN(C)c1ccc(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.Cc1ncc([N+](=O)[O-])n1CCO
InChIInChI=1S/C23H27N3O7.C6H9N3O3/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;1-5-7-4-6(9(11)12)8(5)2-3-10/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);4,10H,2-3H2,1H3/t9-,11-,17-,23-;/m0./s1
InChIKeyJRRPPLIEHBSHJK-VQAITOIOSA-N
XLogP0.12
TPSA245.82 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol?
The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol (CID 66971408) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol?
The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol is CN(C)c1ccc(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.Cc1ncc([N+](=O)[O-])n1CCO.
What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol?
The InChIKey is JRRPPLIEHBSHJK-VQAITOIOSA-N. The full InChI is InChI=1S/C23H27N3O7.C6H9N3O3/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;1-5-7-4-6(9(11)12)8(5)2-3-10/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);4,10H,2-3H2,1H3/t9-,11-,17-,23-;/m0./s1.
What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol?
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol has a molecular weight of 628.64 g/mol, XLogP of 0.12, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-(2-methyl-5-nitroimidazol-1-yl)ethanol is sourced from PubChem (CID 66971408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).