(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C26H30F3N3O7 — CID 70295405

IUPAC(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C(C)(O)C2C(=O)C3=C(O)c4c(O)ccc(C(=O)CNCC(F)(F)F)c4CC3CC21
InChIInChI=1S/C26H30F3N3O7/c1-25(39)18-13(20(32(2)3)23(37)19(25)24(30)38)7-10-6-12-11(15(34)8-31-9-26(27,28)29)4-5-14(33)17(12)21(35)16(10)22(18)36/h4-5,10,13,18,20,31,33,35,37,39H,6-9H2,1-3H3,(H2,30,38)/t10?,13?,18?,20-,25?/m0/s1
InChIKeyWXQIGGKLMAQMAA-VCRCTTEHSA-N
MW553.53 g/mol
LogP1.37
Rot. Bonds6

About (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 70295405) has the molecular formula C26H30F3N3O7 and a molecular weight of 553.53 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID70295405
Molecular FormulaC26H30F3N3O7
Molecular Weight553.53 g/mol
Exact Mass553.20
IUPAC Name(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C(C)(O)C2C(=O)C3=C(O)c4c(O)ccc(C(=O)CNCC(F)(F)F)c4CC3CC21
InChIInChI=1S/C26H30F3N3O7/c1-25(39)18-13(20(32(2)3)23(37)19(25)24(30)38)7-10-6-12-11(15(34)8-31-9-26(27,28)29)4-5-14(33)17(12)21(35)16(10)22(18)36/h4-5,10,13,18,20,31,33,35,37,39H,6-9H2,1-3H3,(H2,30,38)/t10?,13?,18?,20-,25?/m0/s1
InChIKeyWXQIGGKLMAQMAA-VCRCTTEHSA-N
XLogP1.37
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749671
(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790813
(4S)-7-[3-[(cyclopropylamino)methyl]phenyl]-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790706
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359
7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70893287
4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796955
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
(4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89278681
methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate
CID 118554348
(4aS,5aR,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475303
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59157995
(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89074557

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 70295405) is (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(O)=C(C(N)=O)C(C)(O)C2C(=O)C3=C(O)c4c(O)ccc(C(=O)CNCC(F)(F)F)c4CC3CC21.
What is the InChIKey of (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is WXQIGGKLMAQMAA-VCRCTTEHSA-N. The full InChI is InChI=1S/C26H30F3N3O7/c1-25(39)18-13(20(32(2)3)23(37)19(25)24(30)38)7-10-6-12-11(15(34)8-31-9-26(27,28)29)4-5-14(33)17(12)21(35)16(10)22(18)36/h4-5,10,13,18,20,31,33,35,37,39H,6-9H2,1-3H3,(H2,30,38)/t10?,13?,18?,20-,25?/m0/s1.
What are the key properties of (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 553.53 g/mol, XLogP of 1.37, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 70295405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).