(4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C29H25F3N2O8 — CID 137475398

IUPAC(4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@H]12
InChIInChI=1S/C29H25F3N2O8/c1-34(2)21-20-23(37)17-14(10-11-6-8-12(9-7-11)29(30,31)32)13-4-3-5-15(35)16(13)22(36)18(17)25(39)28(20,42)26(40)19(24(21)38)27(33)41/h3-10,17,20-21,23,35-37,40,42H,1-2H3,(H2,33,41)/b14-10+/t17-,20+,21-,23+,28+/m1/s1
InChIKeyFXXPQHXJHJYOPP-KNVHPABRSA-N
MW586.52 g/mol
LogP1.95
Rot. Bonds3

About (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 137475398) has the molecular formula C29H25F3N2O8 and a molecular weight of 586.52 g/mol. Its IUPAC name is (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
PubChem CID137475398
Molecular FormulaC29H25F3N2O8
Molecular Weight586.52 g/mol
Exact Mass586.16
IUPAC Name(4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@H]12
InChIInChI=1S/C29H25F3N2O8/c1-34(2)21-20-23(37)17-14(10-11-6-8-12(9-7-11)29(30,31)32)13-4-3-5-15(35)16(13)22(36)18(17)25(39)28(20,42)26(40)19(24(21)38)27(33)41/h3-10,17,20-21,23,35-37,40,42H,1-2H3,(H2,33,41)/b14-10+/t17-,20+,21-,23+,28+/m1/s1
InChIKeyFXXPQHXJHJYOPP-KNVHPABRSA-N
XLogP1.95
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 51.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54690775
(4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54708382
(4S,4aR,5S,5aS,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54728492
(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;chloride
CID 74764321
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 57365948
(6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58647819
(4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 67474432
(4S,4aR,5S,5aR,6Z,12aR)-6-benzylidene-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
CID 59995534
(4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 95566287
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(4R)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 155901390
calcium (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 77014435

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 137475398) is (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@H]12.
What is the InChIKey of (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The InChIKey is FXXPQHXJHJYOPP-KNVHPABRSA-N. The full InChI is InChI=1S/C29H25F3N2O8/c1-34(2)21-20-23(37)17-14(10-11-6-8-12(9-7-11)29(30,31)32)13-4-3-5-15(35)16(13)22(36)18(17)25(39)28(20,42)26(40)19(24(21)38)27(33)41/h3-10,17,20-21,23,35-37,40,42H,1-2H3,(H2,33,41)/b14-10+/t17-,20+,21-,23+,28+/m1/s1.
What are the key properties of (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
(4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 586.52 g/mol, XLogP of 1.95, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 137475398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).