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

C28H32FN3O8 — CID 153170656

IUPAC(4S,4aS,5aR,12aR)-9-(cyclohexanecarbonylamino)-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/C28H32FN3O8/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/h10-12,14,20,33-34,37,40H,3-9H2,1-2H3,(H2,30,38)(H,31,39)/t12-,14-,20-,28-/m0/s1
InChIKeyLHJXNXNXXIFYBJ-STQWUWILSA-N
MW557.58 g/mol
LogP1.62
Rot. Bonds4

About (4S,4aS,5aR,12aR)-9-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 153170656) has the molecular formula C28H32FN3O8 and a molecular weight of 557.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID153170656
Molecular FormulaC28H32FN3O8
Molecular Weight557.58 g/mol
Exact Mass557.22
IUPAC Name(4S,4aS,5aR,12aR)-9-(cyclohexanecarbonylamino)-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/C28H32FN3O8/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/h10-12,14,20,33-34,37,40H,3-9H2,1-2H3,(H2,30,38)(H,31,39)/t12-,14-,20-,28-/m0/s1
InChIKeyLHJXNXNXXIFYBJ-STQWUWILSA-N
XLogP1.62
TPSA190.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 51.62
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-(cyclohexanecarbonylamino)-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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Related Compounds

(4S,4aS,5aR,12aR)-9-(3-cyclopentylpropanoylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 148737516
(12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 171037000
(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid
CID 56949886
(2S,4S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 56950292
(4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54748540
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]pyridine-2-carboxamide
CID 56950429
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71076402
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56950019
(2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide
CID 54732648
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide
CID 54751532
(4S,4aS,5aR,12aR)-9-[2-(tert-butylamino)ethylamino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride
CID 56949740
(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 56951354

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 153170656) is (4S,4aS,5aR,12aR)-9-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LHJXNXNXXIFYBJ-STQWUWILSA-N. The full InChI is InChI=1S/C28H32FN3O8/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/h10-12,14,20,33-34,37,40H,3-9H2,1-2H3,(H2,30,38)(H,31,39)/t12-,14-,20-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-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 557.58 g/mol, XLogP of 1.62, 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-(cyclohexanecarbonylamino)-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 153170656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).