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

C28H26FN3O8 — CID 56949884

IUPAC(4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-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)c5ccccc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H26FN3O8/c1-32(2)20-14-9-12-8-13-15(29)10-16(31-27(39)11-6-4-3-5-7-11)21(33)18(13)22(34)17(12)24(36)28(14,40)25(37)19(23(20)35)26(30)38/h3-7,10,12,14,20,33-34,37,40H,8-9H2,1-2H3,(H2,30,38)(H,31,39)/t12-,14-,20-,28-/m0/s1
InChIKeyKLFFRNVDKHEDRC-STQWUWILSA-N
MW551.53 g/mol
LogP1.36
Rot. Bonds4

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

(4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56949884) has the molecular formula C28H26FN3O8 and a molecular weight of 551.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID56949884
Molecular FormulaC28H26FN3O8
Molecular Weight551.53 g/mol
Exact Mass551.17
IUPAC Name(4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-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)c5ccccc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H26FN3O8/c1-32(2)20-14-9-12-8-13-15(29)10-16(31-27(39)11-6-4-3-5-7-11)21(33)18(13)22(34)17(12)24(36)28(14,40)25(37)19(23(20)35)26(30)38/h3-7,10,12,14,20,33-34,37,40H,8-9H2,1-2H3,(H2,30,38)(H,31,39)/t12-,14-,20-,28-/m0/s1
InChIKeyKLFFRNVDKHEDRC-STQWUWILSA-N
XLogP1.36
TPSA190.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-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,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56949884) is (4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-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)c5ccccc5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KLFFRNVDKHEDRC-STQWUWILSA-N. The full InChI is InChI=1S/C28H26FN3O8/c1-32(2)20-14-9-12-8-13-15(29)10-16(31-27(39)11-6-4-3-5-7-11)21(33)18(13)22(34)17(12)24(36)28(14,40)25(37)19(23(20)35)26(30)38/h3-7,10,12,14,20,33-34,37,40H,8-9H2,1-2H3,(H2,30,38)(H,31,39)/t12-,14-,20-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 1.36, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-benzamido-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56949884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).