(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H25F3N4O7S — CID 91109979

IUPAC(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2nc(C(F)(F)F)cs2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C26H25F3N4O7S/c1-33(2)13-5-10(7-31-24-32-15(8-41-24)26(27,28)29)19(35)17-12(13)4-9-3-11-6-14(34)18(23(30)39)22(38)25(11,40)21(37)16(9)20(17)36/h5,8-9,11,16,18,35,40H,3-4,6-7H2,1-2H3,(H2,30,39)(H,31,32)/t9-,11+,16?,18?,25+/m1/s1
InChIKeyHWLNUWCLGVBNNU-OGZKNXAPSA-N
MW594.57 g/mol
LogP1.48
Rot. Bonds5

About (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91109979) has the molecular formula C26H25F3N4O7S and a molecular weight of 594.57 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91109979
Molecular FormulaC26H25F3N4O7S
Molecular Weight594.57 g/mol
Exact Mass594.14
IUPAC Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2nc(C(F)(F)F)cs2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C26H25F3N4O7S/c1-33(2)13-5-10(7-31-24-32-15(8-41-24)26(27,28)29)19(35)17-12(13)4-9-3-11-6-14(34)18(23(30)39)22(38)25(11,40)21(37)16(9)20(17)36/h5,8-9,11,16,18,35,40H,3-4,6-7H2,1-2H3,(H2,30,39)(H,31,32)/t9-,11+,16?,18?,25+/m1/s1
InChIKeyHWLNUWCLGVBNNU-OGZKNXAPSA-N
XLogP1.48
TPSA179.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91109979) is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CNc2nc(C(F)(F)F)cs2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is HWLNUWCLGVBNNU-OGZKNXAPSA-N. The full InChI is InChI=1S/C26H25F3N4O7S/c1-33(2)13-5-10(7-31-24-32-15(8-41-24)26(27,28)29)19(35)17-12(13)4-9-3-11-6-14(34)18(23(30)39)22(38)25(11,40)21(37)16(9)20(17)36/h5,8-9,11,16,18,35,40H,3-4,6-7H2,1-2H3,(H2,30,39)(H,31,32)/t9-,11+,16?,18?,25+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 594.57 g/mol, XLogP of 1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91109979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).