(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C28H32F3N5O7S — CID 90862936

IUPAC(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2nc(C(F)(F)F)cs2)c(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H32F3N5O7S/c1-35(2)14-7-11(8-33-26-34-15(9-44-26)28(29,30)31)20(37)17-12(14)5-10-6-13-19(36(3)4)22(39)18(25(32)42)24(41)27(13,43)23(40)16(10)21(17)38/h7,9-10,13,16,18-19,22,37,39,43H,5-6,8H2,1-4H3,(H2,32,42)(H,33,34)/t10-,13-,16?,18?,19?,22?,27-/m1/s1
InChIKeyHXHTXYJNAAZPPN-DLWQKDHOSA-N
MW639.65 g/mol
LogP0.81
Rot. Bonds6

About (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90862936) has the molecular formula C28H32F3N5O7S and a molecular weight of 639.65 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID90862936
Molecular FormulaC28H32F3N5O7S
Molecular Weight639.65 g/mol
Exact Mass639.20
IUPAC Name(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2nc(C(F)(F)F)cs2)c(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H32F3N5O7S/c1-35(2)14-7-11(8-33-26-34-15(9-44-26)28(29,30)31)20(37)17-12(14)5-10-6-13-19(36(3)4)22(39)18(25(32)42)24(41)27(13,43)23(40)16(10)21(17)38/h7,9-10,13,16,18-19,22,37,39,43H,5-6,8H2,1-4H3,(H2,32,42)(H,33,34)/t10-,13-,16?,18?,19?,22?,27-/m1/s1
InChIKeyHXHTXYJNAAZPPN-DLWQKDHOSA-N
XLogP0.81
TPSA186.39 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90862936) is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)c1cc(CNc2nc(C(F)(F)F)cs2)c(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is HXHTXYJNAAZPPN-DLWQKDHOSA-N. The full InChI is InChI=1S/C28H32F3N5O7S/c1-35(2)14-7-11(8-33-26-34-15(9-44-26)28(29,30)31)20(37)17-12(14)5-10-6-13-19(36(3)4)22(39)18(25(32)42)24(41)27(13,43)23(40)16(10)21(17)38/h7,9-10,13,16,18-19,22,37,39,43H,5-6,8H2,1-4H3,(H2,32,42)(H,33,34)/t10-,13-,16?,18?,19?,22?,27-/m1/s1.
What are the key properties of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 639.65 g/mol, XLogP of 0.81, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90862936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).