(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H25FN4O9S — CID 91184463

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NS(=O)(=O)c5cccnc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H25FN4O9S/c1-31(2)19-13-7-10-6-12-14(27)8-15(30-41(39,40)11-4-3-5-29-9-11)20(32)17(12)21(33)16(10)23(35)26(13,38)24(36)18(22(19)34)25(28)37/h3-5,8-10,13,16,18-19,30,32,38H,6-7H2,1-2H3,(H2,28,37)/t10-,13-,16?,18?,19-,26-/m0/s1
InChIKeyJZDNIKBOVYOCRN-PACCZPJQSA-N
MW588.57 g/mol
LogP-0.80
Rot. Bonds5

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91184463) has the molecular formula C26H25FN4O9S and a molecular weight of 588.57 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91184463
Molecular FormulaC26H25FN4O9S
Molecular Weight588.57 g/mol
Exact Mass588.13
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NS(=O)(=O)c5cccnc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H25FN4O9S/c1-31(2)19-13-7-10-6-12-14(27)8-15(30-41(39,40)11-4-3-5-29-9-11)20(32)17(12)21(33)16(10)23(35)26(13,38)24(36)18(22(19)34)25(28)37/h3-5,8-10,13,16,18-19,30,32,38H,6-7H2,1-2H3,(H2,28,37)/t10-,13-,16?,18?,19-,26-/m0/s1
InChIKeyJZDNIKBOVYOCRN-PACCZPJQSA-N
XLogP-0.80
TPSA214.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91184463) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NS(=O)(=O)c5cccnc5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is JZDNIKBOVYOCRN-PACCZPJQSA-N. The full InChI is InChI=1S/C26H25FN4O9S/c1-31(2)19-13-7-10-6-12-14(27)8-15(30-41(39,40)11-4-3-5-29-9-11)20(32)17(12)21(33)16(10)23(35)26(13,38)24(36)18(22(19)34)25(28)37/h3-5,8-10,13,16,18-19,30,32,38H,6-7H2,1-2H3,(H2,28,37)/t10-,13-,16?,18?,19-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 588.57 g/mol, XLogP of -0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91184463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).