(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C28H25NO6 — CID 118952002

IUPAC(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESC=Cc1ccc(C)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)C4C(=O)C2=C3O)c1
InChIInChI=1S/C28H25NO6/c1-3-13-5-4-12(2)17(8-13)16-6-7-19(30)23-18(16)10-14-9-15-11-20(31)24(28(29)35)27(34)22(15)25(32)21(14)26(23)33/h3-8,14-15,22,30,33-34H,1,9-11H2,2H3,(H2,29,35)/t14-,15+,22?/m1/s1
InChIKeyZCYPRHLYFBXDAF-VBIGTEDFSA-N
MW471.51 g/mol
LogP3.93
Rot. Bonds3

About (4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 118952002) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID118952002
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESC=Cc1ccc(C)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)C4C(=O)C2=C3O)c1
InChIInChI=1S/C28H25NO6/c1-3-13-5-4-12(2)17(8-13)16-6-7-19(30)23-18(16)10-14-9-15-11-20(31)24(28(29)35)27(34)22(15)25(32)21(14)26(23)33/h3-8,14-15,22,30,33-34H,1,9-11H2,2H3,(H2,29,35)/t14-,15+,22?/m1/s1
InChIKeyZCYPRHLYFBXDAF-VBIGTEDFSA-N
XLogP3.93
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162544181
1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949837
(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163555865
1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
1,10,11-trihydroxy-7-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949856
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
CID 158063407
3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083227
1,10,11-trihydroxy-7-[(2-methylbutylamino)methyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082225
3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083515
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71214265

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 118952002) is (4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is C=Cc1ccc(C)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)C4C(=O)C2=C3O)c1.
What is the InChIKey of (4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is ZCYPRHLYFBXDAF-VBIGTEDFSA-N. The full InChI is InChI=1S/C28H25NO6/c1-3-13-5-4-12(2)17(8-13)16-6-7-19(30)23-18(16)10-14-9-15-11-20(31)24(28(29)35)27(34)22(15)25(32)21(14)26(23)33/h3-8,14-15,22,30,33-34H,1,9-11H2,2H3,(H2,29,35)/t14-,15+,22?/m1/s1.
What are the key properties of (4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.93, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 118952002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).