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

C28H21NO8 — CID 58648124

IUPAC(4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESC#Cc1ccc(/C=C2\c3cccc(O)c3C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]32)cc1
InChIInChI=1S/C28H21NO8/c1-2-12-6-8-13(9-7-12)10-15-14-4-3-5-17(30)19(14)24(33)22-20(15)23(32)16-11-18(31)21(27(29)36)25(34)28(16,37)26(22)35/h1,3-10,16,20,23,30,32-34,37H,11H2,(H2,29,36)/b15-10+/t16-,20-,23-,28-/m1/s1
InChIKeyPLHNXEPYJWSMDW-QESDZJSRSA-N
MW499.48 g/mol
LogP1.37
Rot. Bonds2

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

(4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 58648124) has the molecular formula C28H21NO8 and a molecular weight of 499.48 g/mol. Its IUPAC name is (4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
PubChem CID58648124
Molecular FormulaC28H21NO8
Molecular Weight499.48 g/mol
Exact Mass499.13
IUPAC Name(4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESC#Cc1ccc(/C=C2\c3cccc(O)c3C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]32)cc1
InChIInChI=1S/C28H21NO8/c1-2-12-6-8-13(9-7-12)10-15-14-4-3-5-17(30)19(14)24(33)22-20(15)23(32)16-11-18(31)21(27(29)36)25(34)28(16,37)26(22)35/h1,3-10,16,20,23,30,32-34,37H,11H2,(H2,29,36)/b15-10+/t16-,20-,23-,28-/m1/s1
InChIKeyPLHNXEPYJWSMDW-QESDZJSRSA-N
XLogP1.37
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58647819
(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(4-propylphenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 140505587
(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
(6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 118951990
(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
(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
(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
(4aR,5S,5aR,6R,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647415
(4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648444
(4aR,5S,5aR,6R,12aR)-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647816
(4aR,5S,5aR,6R,12aR)-7-ethenyl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648178
3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione
CID 118015046

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 58648124) is (4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is C#Cc1ccc(/C=C2\c3cccc(O)c3C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]32)cc1.
What is the InChIKey of (4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The InChIKey is PLHNXEPYJWSMDW-QESDZJSRSA-N. The full InChI is InChI=1S/C28H21NO8/c1-2-12-6-8-13(9-7-12)10-15-14-4-3-5-17(30)19(14)24(33)22-20(15)23(32)16-11-18(31)21(27(29)36)25(34)28(16,37)26(22)35/h1,3-10,16,20,23,30,32-34,37H,11H2,(H2,29,36)/b15-10+/t16-,20-,23-,28-/m1/s1.
What are the key properties of (4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 499.48 g/mol, XLogP of 1.37, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 58648124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).