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

C30H29F3N2O7 — CID 90747757

IUPAC(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-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(/C=C/c5ccc(C(F)(F)F)cc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C30H29F3N2O7/c1-35(2)23-18-12-15-11-17-14(6-3-13-4-8-16(9-5-13)30(31,32)33)7-10-19(36)21(17)24(37)20(15)26(39)29(18,42)27(40)22(25(23)38)28(34)41/h3-10,15,18,20,22-23,25,36,38,42H,11-12H2,1-2H3,(H2,34,41)/b6-3+/t15-,18-,20?,22?,23-,25?,29-/m1/s1
InChIKeyQIWNQMUXZYGHDA-UZIDAJMNSA-N
MW586.56 g/mol
LogP1.85
Rot. Bonds4

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90747757) has the molecular formula C30H29F3N2O7 and a molecular weight of 586.56 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID90747757
Molecular FormulaC30H29F3N2O7
Molecular Weight586.56 g/mol
Exact Mass586.19
IUPAC Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-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(/C=C/c5ccc(C(F)(F)F)cc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C30H29F3N2O7/c1-35(2)23-18-12-15-11-17-14(6-3-13-4-8-16(9-5-13)30(31,32)33)7-10-19(36)21(17)24(37)20(15)26(39)29(18,42)27(40)22(25(23)38)28(34)41/h3-10,15,18,20,22-23,25,36,38,42H,11-12H2,1-2H3,(H2,34,41)/b6-3+/t15-,18-,20?,22?,23-,25?,29-/m1/s1
InChIKeyQIWNQMUXZYGHDA-UZIDAJMNSA-N
XLogP1.85
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(2E,4S,4aR,5S,5aR,12aS)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methylidene-5,10,11,12a-tetrakis(oxidanyl)-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione;hydrochloride
CID 44246715
(2Z,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione;ethanol;hydrate;hydrochloride
CID 54416523
4-(Dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 17756786
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 44246710
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 44246714
4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 44247471
(2E,4S,4aR,5S,5aR,6S,12aS)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methyl-5,6,10,11,12a-pentakis(oxidanyl)-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
CID 57004235
(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 24748044
(4R,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91899425
(4S,6S,12aR)-4-(dimethylamino)-3,6,10,12-tetrahydroxy-6-methyl-1,11-dioxo-4a,5,5a,11a,12,12a-hexahydro-4H-tetracene-2-carboxamide
CID 136100401
(4S,4aS,5S,5aS,6S,12aS)-4-(dimethylamino)-3,5,6,10,11,12a-hexahydroxy-6-methyl-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
CID 13787460
(4S,4aR,5S,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 57159869

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90747757) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-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(/C=C/c5ccc(C(F)(F)F)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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is QIWNQMUXZYGHDA-UZIDAJMNSA-N. The full InChI is InChI=1S/C30H29F3N2O7/c1-35(2)23-18-12-15-11-17-14(6-3-13-4-8-16(9-5-13)30(31,32)33)7-10-19(36)21(17)24(37)20(15)26(39)29(18,42)27(40)22(25(23)38)28(34)41/h3-10,15,18,20,22-23,25,36,38,42H,11-12H2,1-2H3,(H2,34,41)/b6-3+/t15-,18-,20?,22?,23-,25?,29-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 586.56 g/mol, XLogP of 1.85, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90747757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).