(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

C29H27NO8 — CID 140505587

About (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

(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 (PubChem CID 140505587) has the molecular formula C29H27NO8 and a molecular weight of 517.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 140505587
• Molecular Formula: C29H27NO8
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.17
• IUPAC Name: (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
• SMILES: CCCc1ccc(/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
• InChI: InChI=1S/C29H27NO8/c1-2-4-13-7-9-14(10-8-13)11-16-15-5-3-6-18(31)20(15)25(34)23-21(16)24(33)17-12-19(32)22(28(30)37)26(35)29(17,38)27(23)36/h3,5-11,17,21,24,31,33-35,38H,2,4,12H2,1H3,(H2,30,37)/b16-11+/t17-,21-,24-,29-/m1/s1
• InChIKey: VHFASXDSDQSFLQ-OJBNJJAZSA-N
• XLogP: 2.35
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCc1ccc(/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)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(4-propylphenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is VHFASXDSDQSFLQ-OJBNJJAZSA-N. The full InChI is InChI=1S/C29H27NO8/c1-2-4-13-7-9-14(10-8-13)11-16-15-5-3-6-18(31)20(15)25(34)23-21(16)24(33)17-12-19(32)22(28(30)37)26(35)29(17,38)27(23)36/h3,5-11,17,21,24,31,33-35,38H,2,4,12H2,1H3,(H2,30,37)/b16-11+/t17-,21-,24-,29-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 517.53 g/mol, XLogP of 2.35, 4 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)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(4-propylphenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 140505587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).