(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H27F3N2O8 — CID 123222833

IUPAC(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-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)cccc4C(Cc4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C29H27F3N2O8/c1-34(2)21-20-23(37)17-14(10-11-6-8-12(9-7-11)29(30,31)32)13-4-3-5-15(35)16(13)22(36)18(17)25(39)28(20,42)26(40)19(24(21)38)27(33)41/h3-9,14,17-21,23,35,37,42H,10H2,1-2H3,(H2,33,41)/t14?,17-,18?,19?,20-,21+,23+,28+/m1/s1
InChIKeyJOTQEGPFPGIRRU-YSCHBJNOSA-N
MW588.54 g/mol
LogP0.64
Rot. Bonds4

About (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123222833) has the molecular formula C29H27F3N2O8 and a molecular weight of 588.54 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123222833
Molecular FormulaC29H27F3N2O8
Molecular Weight588.54 g/mol
Exact Mass588.17
IUPAC Name(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-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)cccc4C(Cc4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C29H27F3N2O8/c1-34(2)21-20-23(37)17-14(10-11-6-8-12(9-7-11)29(30,31)32)13-4-3-5-15(35)16(13)22(36)18(17)25(39)28(20,42)26(40)19(24(21)38)27(33)41/h3-9,14,17-21,23,35,37,42H,10H2,1-2H3,(H2,33,41)/t14?,17-,18?,19?,20-,21+,23+,28+/m1/s1
InChIKeyJOTQEGPFPGIRRU-YSCHBJNOSA-N
XLogP0.64
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.54
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5S,5aR,12aS)-6-benzyl-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91369794
6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123586531
6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123468352
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208
methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate
CID 91188952
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91529416
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91395628
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91602980
(4S,4aS,5R,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-5-methoxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123891965
(4S,4aS,5S,5aR,6R,12aS)-5-amino-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123276120
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
CID 90734685

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123222833) is (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-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)cccc4C(Cc4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@@H]12.
What is the InChIKey of (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is JOTQEGPFPGIRRU-YSCHBJNOSA-N. The full InChI is InChI=1S/C29H27F3N2O8/c1-34(2)21-20-23(37)17-14(10-11-6-8-12(9-7-11)29(30,31)32)13-4-3-5-15(35)16(13)22(36)18(17)25(39)28(20,42)26(40)19(24(21)38)27(33)41/h3-9,14,17-21,23,35,37,42H,10H2,1-2H3,(H2,33,41)/t14?,17-,18?,19?,20-,21+,23+,28+/m1/s1.
What are the key properties of (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 588.54 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123222833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).