1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C24H20N2O8 — CID 136949837

IUPAC1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(/C=N/O)o5)c4CC3CC2CC1=O
InChIInChI=1S/C24H20N2O8/c25-24(32)20-15(28)7-10-5-9-6-13-12(16-4-1-11(34-16)8-26-33)2-3-14(27)19(13)22(30)17(9)21(29)18(10)23(20)31/h1-4,8-10,18,27,30-31,33H,5-7H2,(H2,25,32)/b26-8+
InChIKeyHGINKFCALZKWBB-MWRNPHMMSA-N
MW464.43 g/mol
LogP2.38
Rot. Bonds3

About 1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 136949837) has the molecular formula C24H20N2O8 and a molecular weight of 464.43 g/mol. Its IUPAC name is 1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID136949837
Molecular FormulaC24H20N2O8
Molecular Weight464.43 g/mol
Exact Mass464.12
IUPAC Name1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(/C=N/O)o5)c4CC3CC2CC1=O
InChIInChI=1S/C24H20N2O8/c25-24(32)20-15(28)7-10-5-9-6-13-12(16-4-1-11(34-16)8-26-33)2-3-14(27)19(13)22(30)17(9)21(29)18(10)23(20)31/h1-4,8-10,18,27,30-31,33H,5-7H2,(H2,25,32)/b26-8+
InChIKeyHGINKFCALZKWBB-MWRNPHMMSA-N
XLogP2.38
TPSA183.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083227
(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
1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598
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
(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
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
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-(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
(4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229387
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698476

Frequently Asked Questions

What is the IUPAC name of 1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 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) is 1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is NC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(/C=N/O)o5)c4CC3CC2CC1=O.
What is the InChIKey of 1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is HGINKFCALZKWBB-MWRNPHMMSA-N. The full InChI is InChI=1S/C24H20N2O8/c25-24(32)20-15(28)7-10-5-9-6-13-12(16-4-1-11(34-16)8-26-33)2-3-14(27)19(13)22(30)17(9)21(29)18(10)23(20)31/h1-4,8-10,18,27,30-31,33H,5-7H2,(H2,25,32)/b26-8+.
What are the key properties of 1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 464.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 136949837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).