(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H35F3N4O7 — CID 90685626

IUPAC(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCC(NCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)C(F)(F)F
InChIInChI=1S/C28H35F3N4O7/c1-6-16(28(29,30)31)33-10-12-9-15(34(2)3)13-7-11-8-14-20(35(4)5)23(38)19(26(32)41)25(40)27(14,42)24(39)17(11)22(37)18(13)21(12)36/h9,11,14,16-17,19-20,33,36,42H,6-8,10H2,1-5H3,(H2,32,41)/t11-,14-,16?,17?,19?,20-,27-/m0/s1
InChIKeySDHVCKYDFCRWHC-PNWHQERMSA-N
MW596.60 g/mol
LogP0.36
Rot. Bonds7

About (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90685626) has the molecular formula C28H35F3N4O7 and a molecular weight of 596.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90685626
Molecular FormulaC28H35F3N4O7
Molecular Weight596.60 g/mol
Exact Mass596.25
IUPAC Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCC(NCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)C(F)(F)F
InChIInChI=1S/C28H35F3N4O7/c1-6-16(28(29,30)31)33-10-12-9-15(34(2)3)13-7-11-8-14-20(35(4)5)23(38)19(26(32)41)25(40)27(14,42)24(39)17(11)22(37)18(13)21(12)36/h9,11,14,16-17,19-20,33,36,42H,6-8,10H2,1-5H3,(H2,32,41)/t11-,14-,16?,17?,19?,20-,27-/m0/s1
InChIKeySDHVCKYDFCRWHC-PNWHQERMSA-N
XLogP0.36
TPSA170.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.60
LogP ≤ 50.36
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,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90859033
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(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
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-[(2-aminopropylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91115461
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(2-fluoroethylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91359935
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90730860
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-methylbutylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90968415
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[1-fluoropropan-2-yl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91326437
(4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91305892
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[(2-fluorophenyl)methylamino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90913677
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123977896

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90685626) is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCC(NCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)C(F)(F)F.
What is the InChIKey of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is SDHVCKYDFCRWHC-PNWHQERMSA-N. The full InChI is InChI=1S/C28H35F3N4O7/c1-6-16(28(29,30)31)33-10-12-9-15(34(2)3)13-7-11-8-14-20(35(4)5)23(38)19(26(32)41)25(40)27(14,42)24(39)17(11)22(37)18(13)21(12)36/h9,11,14,16-17,19-20,33,36,42H,6-8,10H2,1-5H3,(H2,32,41)/t11-,14-,16?,17?,19?,20-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 596.60 g/mol, XLogP of 0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90685626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).