(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H26FN5O8 — CID 59292989

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)Cn5ccnc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H26FN5O8/c1-31(2)19-12-6-10-5-11-13(27)7-14(30-15(33)8-32-4-3-29-9-32)20(34)17(11)21(35)16(10)23(37)26(12,40)24(38)18(22(19)36)25(28)39/h3-4,7,9-10,12,19,34-35,38,40H,5-6,8H2,1-2H3,(H2,28,39)(H,30,33)/t10-,12-,19-,26-/m0/s1
InChIKeyZGCHUKWQZRXSHV-NXHKEXIGSA-N
MW555.52 g/mol
LogP-0.06
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59292989) has the molecular formula C26H26FN5O8 and a molecular weight of 555.52 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59292989
Molecular FormulaC26H26FN5O8
Molecular Weight555.52 g/mol
Exact Mass555.18
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)Cn5ccnc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H26FN5O8/c1-31(2)19-12-6-10-5-11-13(27)7-14(30-15(33)8-32-4-3-29-9-32)20(34)17(11)21(35)16(10)23(37)26(12,40)24(38)18(22(19)36)25(28)39/h3-4,7,9-10,12,19,34-35,38,40H,5-6,8H2,1-2H3,(H2,28,39)(H,30,33)/t10-,12-,19-,26-/m0/s1
InChIKeyZGCHUKWQZRXSHV-NXHKEXIGSA-N
XLogP-0.06
TPSA208.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59292989) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)Cn5ccnc5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZGCHUKWQZRXSHV-NXHKEXIGSA-N. The full InChI is InChI=1S/C26H26FN5O8/c1-31(2)19-12-6-10-5-11-13(27)7-14(30-15(33)8-32-4-3-29-9-32)20(34)17(11)21(35)16(10)23(37)26(12,40)24(38)18(22(19)36)25(28)39/h3-4,7,9-10,12,19,34-35,38,40H,5-6,8H2,1-2H3,(H2,28,39)(H,30,33)/t10-,12-,19-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 555.52 g/mol, XLogP of -0.06, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59292989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).