(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C35H33F3N4O9 — CID 90750118

IUPAC(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C35H33F3N4O9/c1-42(2)27-22-14-16-13-21-20(15-3-5-17(6-4-15)40-33(49)41-18-7-9-19(10-8-18)51-35(36,37)38)11-12-23(43)25(21)28(44)24(16)30(46)34(22,50)31(47)26(29(27)45)32(39)48/h3-12,16,22,24,26-27,29,43,45,50H,13-14H2,1-2H3,(H2,39,48)(H2,40,41,49)/t16-,22-,24?,26?,27-,29?,34-/m1/s1
InChIKeyHTFADZZOGVCXCT-WOZRKHKHSA-N
MW710.66 g/mol
LogP2.87
Rot. Bonds6

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90750118) has the molecular formula C35H33F3N4O9 and a molecular weight of 710.66 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID90750118
Molecular FormulaC35H33F3N4O9
Molecular Weight710.66 g/mol
Exact Mass710.22
IUPAC Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C35H33F3N4O9/c1-42(2)27-22-14-16-13-21-20(15-3-5-17(6-4-15)40-33(49)41-18-7-9-19(10-8-18)51-35(36,37)38)11-12-23(43)25(21)28(44)24(16)30(46)34(22,50)31(47)26(29(27)45)32(39)48/h3-12,16,22,24,26-27,29,43,45,50H,13-14H2,1-2H3,(H2,39,48)(H2,40,41,49)/t16-,22-,24?,26?,27-,29?,34-/m1/s1
InChIKeyHTFADZZOGVCXCT-WOZRKHKHSA-N
XLogP2.87
TPSA208.59 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.66
LogP ≤ 52.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10145565
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10232588
(4S,4aS,5aR,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 10233670
(4R,4aR,5aS,12aR)-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 10327290
(4-fluorophenyl) N-[[(5aR,6aS,7S,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]carbamate
CID 11763516
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691915
(4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57167404
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 57848175
(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461447
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60122798
(4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 60129094
(4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 60129296

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90750118) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@@H]3C[C@H]12.
What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is HTFADZZOGVCXCT-WOZRKHKHSA-N. The full InChI is InChI=1S/C35H33F3N4O9/c1-42(2)27-22-14-16-13-21-20(15-3-5-17(6-4-15)40-33(49)41-18-7-9-19(10-8-18)51-35(36,37)38)11-12-23(43)25(21)28(44)24(16)30(46)34(22,50)31(47)26(29(27)45)32(39)48/h3-12,16,22,24,26-27,29,43,45,50H,13-14H2,1-2H3,(H2,39,48)(H2,40,41,49)/t16-,22-,24?,26?,27-,29?,34-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 710.66 g/mol, XLogP of 2.87, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90750118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).