(4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H33NO8 — CID 91318289

About (4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91318289) has the molecular formula C31H33NO8 and a molecular weight of 547.60 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-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-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91318289
• Molecular Formula: C31H33NO8
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.22
• IUPAC Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCCCc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1
• InChI: InChI=1S/C31H33NO8/c1-3-4-5-6-15-7-10-23(40-2)19(11-15)18-8-9-21(33)25-20(18)13-16-12-17-14-22(34)26(30(32)38)29(37)31(17,39)28(36)24(16)27(25)35/h7-11,16-17,24,26,33,39H,3-6,12-14H2,1-2H3,(H2,32,38)/t16-,17+,24?,26?,31+/m1/s1
• InChIKey: MENKUCOFQUYGKU-BMKGZHGVSA-N
• XLogP: 2.74
• TPSA: 161.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxy-5-pentylphenyl)-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-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91318289) is (4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-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-methoxy-5-pentylphenyl)-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-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCCCc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1.

What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is MENKUCOFQUYGKU-BMKGZHGVSA-N. The full InChI is InChI=1S/C31H33NO8/c1-3-4-5-6-15-7-10-23(40-2)19(11-15)18-8-9-21(33)25-20(18)13-16-12-17-14-22(34)26(30(32)38)29(37)31(17,39)28(36)24(16)27(25)35/h7-11,16-17,24,26,33,39H,3-6,12-14H2,1-2H3,(H2,32,38)/t16-,17+,24?,26?,31+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91318289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).