(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H34F3N3O8 — CID 91439836

IUPAC(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(CN3CCC(C(F)(F)F)CC3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C29H34F3N3O8/c1-11-14-5-4-12(10-35-8-6-13(7-9-35)29(30,31)32)21(36)16(14)22(37)17-15(11)23(38)19-20(34(2)3)24(39)18(27(33)42)26(41)28(19,43)25(17)40/h4-5,11,13,15,17-20,23,36,38,43H,6-10H2,1-3H3,(H2,33,42)/t11-,15+,17?,18?,19+,20-,23-,28-/m0/s1
InChIKeyWGJPNHIWLLCZKC-BUDRLTMASA-N
MW609.60 g/mol
LogP0.17
Rot. Bonds4

About (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91439836) has the molecular formula C29H34F3N3O8 and a molecular weight of 609.60 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91439836
Molecular FormulaC29H34F3N3O8
Molecular Weight609.60 g/mol
Exact Mass609.23
IUPAC Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(CN3CCC(C(F)(F)F)CC3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C29H34F3N3O8/c1-11-14-5-4-12(10-35-8-6-13(7-9-35)29(30,31)32)21(36)16(14)22(37)17-15(11)23(38)19-20(34(2)3)24(39)18(27(33)42)26(41)28(19,43)25(17)40/h4-5,11,13,15,17-20,23,36,38,43H,6-10H2,1-3H3,(H2,33,42)/t11-,15+,17?,18?,19+,20-,23-,28-/m0/s1
InChIKeyWGJPNHIWLLCZKC-BUDRLTMASA-N
XLogP0.17
TPSA178.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.60
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91154233
(4S,4aR,5S,5aR,6R)-9-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123452169
4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate
CID 91043489
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90710365
(4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91422328
(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91236176
(4R,4aS,5R,5aS,6S,12aR)-9-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90858509
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123266040
(4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91020201
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,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(2-phenylethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90973808
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91439836) is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(CN3CCC(C(F)(F)F)CC3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is WGJPNHIWLLCZKC-BUDRLTMASA-N. The full InChI is InChI=1S/C29H34F3N3O8/c1-11-14-5-4-12(10-35-8-6-13(7-9-35)29(30,31)32)21(36)16(14)22(37)17-15(11)23(38)19-20(34(2)3)24(39)18(27(33)42)26(41)28(19,43)25(17)40/h4-5,11,13,15,17-20,23,36,38,43H,6-10H2,1-3H3,(H2,33,42)/t11-,15+,17?,18?,19+,20-,23-,28-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 609.60 g/mol, XLogP of 0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91439836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).