(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C27H23NO8 — CID 134183641

About (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134183641) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134183641
• Molecular Formula: C27H23NO8
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.14
• IUPAC Name: (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5cccc(O)c5)c4C[C@H]3C[C@H]2CC1O
• InChI: InChI=1S/C27H23NO8/c28-26(35)22-19(31)11-15-9-14-10-17-13(5-4-12-2-1-3-16(29)8-12)6-7-18(30)21(17)23(32)20(14)24(33)27(15,36)25(22)34/h1-3,6-8,14-15,19,22,29-32,36H,9-11H2,(H2,28,35)/t14-,15+,19?,22?,27+/m1/s1
• InChIKey: FUJKOKMLOLLLFM-YLSBJDLOSA-N
• XLogP: 0.69
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134183641) is (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5cccc(O)c5)c4C[C@H]3C[C@H]2CC1O.

What is the InChIKey of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is FUJKOKMLOLLLFM-YLSBJDLOSA-N. The full InChI is InChI=1S/C27H23NO8/c28-26(35)22-19(31)11-15-9-14-10-17-13(5-4-12-2-1-3-16(29)8-12)6-7-18(30)21(17)23(32)20(14)24(33)27(15,36)25(22)34/h1-3,6-8,14-15,19,22,29-32,36H,9-11H2,(H2,28,35)/t14-,15+,19?,22?,27+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 489.48 g/mol, XLogP of 0.69, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134183641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).