(4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H24N2O7 — CID 90789256

About (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90789256) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90789256
• Molecular Formula: C26H24N2O7
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.16
• IUPAC Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: Cc1[nH]ccc1C=Cc1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C26H24N2O7/c1-11-12(6-7-28-11)2-3-13-4-5-17(29)20-16(13)9-14-8-15-10-18(30)21(25(27)34)24(33)26(15,35)23(32)19(14)22(20)31/h2-7,14-15,19,21,28-29,35H,8-10H2,1H3,(H2,27,34)/t14-,15+,19?,21?,26+/m1/s1
• InChIKey: VYJPKBGDRFYLCE-SVFFIIRLSA-N
• XLogP: 1.13
• TPSA: 167.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90789256) is (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1[nH]ccc1C=Cc1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is VYJPKBGDRFYLCE-SVFFIIRLSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-11-12(6-7-28-11)2-3-13-4-5-17(29)20-16(13)9-14-8-15-10-18(30)21(25(27)34)24(33)26(15,35)23(32)19(14)22(20)31/h2-7,14-15,19,21,28-29,35H,8-10H2,1H3,(H2,27,34)/t14-,15+,19?,21?,26+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 476.49 g/mol, XLogP of 1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90789256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).