(4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C37H44F3N5O8 — CID 54687900

IUPAC(4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CN(CC(C)(C)C)C(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C37H44F3N5O8/c1-35(2,3)16-45(34(52)42-20-10-8-19(9-11-20)37(38,39)40)15-18-14-23(43(4)5)21-12-17-13-22-27(44(6)7)30(48)26(33(41)51)32(50)36(22,53)31(49)24(17)29(47)25(21)28(18)46/h8-11,14,17,22,24,27,46,50,53H,12-13,15-16H2,1-7H3,(H2,41,51)(H,42,52)/t17?,22?,24?,27-,36-/m0/s1
InChIKeyHERMZJXSWAEARJ-ULYWJFGHSA-N
MW743.78 g/mol
LogP3.66
Rot. Bonds7

About (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 54687900) has the molecular formula C37H44F3N5O8 and a molecular weight of 743.78 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID54687900
Molecular FormulaC37H44F3N5O8
Molecular Weight743.78 g/mol
Exact Mass743.31
IUPAC Name(4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CN(CC(C)(C)C)C(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C37H44F3N5O8/c1-35(2,3)16-45(34(52)42-20-10-8-19(9-11-20)37(38,39)40)15-18-14-23(43(4)5)21-12-17-13-22-27(44(6)7)30(48)26(33(41)51)32(50)36(22,53)31(49)24(17)29(47)25(21)28(18)46/h8-11,14,17,22,24,27,46,50,53H,12-13,15-16H2,1-7H3,(H2,41,51)(H,42,52)/t17?,22?,24?,27-,36-/m0/s1
InChIKeyHERMZJXSWAEARJ-ULYWJFGHSA-N
XLogP3.66
TPSA193.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.78
LogP ≤ 53.66
H-Bond Donors ≤ 55
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

[[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate
CID 54694568
[[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate
CID 54693152
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91124373
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749459
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91422810
2-[[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl acetate
CID 91192070
[1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate
CID 91049917
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91610140
4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 72799365
(4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91587820
(4S,4aS,5aR,12aS)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90706732
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91365041

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 54687900) is (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CN(CC(C)(C)C)C(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is HERMZJXSWAEARJ-ULYWJFGHSA-N. The full InChI is InChI=1S/C37H44F3N5O8/c1-35(2,3)16-45(34(52)42-20-10-8-19(9-11-20)37(38,39)40)15-18-14-23(43(4)5)21-12-17-13-22-27(44(6)7)30(48)26(33(41)51)32(50)36(22,53)31(49)24(17)29(47)25(21)28(18)46/h8-11,14,17,22,24,27,46,50,53H,12-13,15-16H2,1-7H3,(H2,41,51)(H,42,52)/t17?,22?,24?,27-,36-/m0/s1.
What are the key properties of (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 743.78 g/mol, XLogP of 3.66, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,10,12a-trihydroxy-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 54687900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).