sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide

C35H36N2NaO3+ — CID 45102226

About sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide

sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide (PubChem CID 45102226) has the molecular formula C35H36N2NaO3+ and a molecular weight of 555.67 g/mol. Its IUPAC name is sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide.

Molecular Properties

• Compound Name: sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
• PubChem CID: 45102226
• Molecular Formula: C35H36N2NaO3+
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.26
• IUPAC Name: sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
• SMILES: Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.[Na+]
• InChI: InChI=1S/C35H36N2O3.Na/c1-24-31(14-9-19-36-24)37-32(38)27-16-18-30-26(20-27)15-17-29-22-35(40,28-12-7-4-8-13-28)33(2,39)23-34(29,30)21-25-10-5-3-6-11-25;/h3-14,16,18-20,29,39-40H,15,17,21-23H2,1-2H3,(H,37,38);/q;+1/t29-,33-,34-,35-;/m1./s1
• InChIKey: IWZHCDITUBEOIL-IDRVPNEDSA-N
• XLogP: 3.12
• TPSA: 82.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide?

The IUPAC name of sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide (CID 45102226) is sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide.

What is the SMILES notation for sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide?

The canonical SMILES for sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.[Na+].

What is the InChIKey of sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide?

The InChIKey is IWZHCDITUBEOIL-IDRVPNEDSA-N. The full InChI is InChI=1S/C35H36N2O3.Na/c1-24-31(14-9-19-36-24)37-32(38)27-16-18-30-26(20-27)15-17-29-22-35(40,28-12-7-4-8-13-28)33(2,39)23-34(29,30)21-25-10-5-3-6-11-25;/h3-14,16,18-20,29,39-40H,15,17,21-23H2,1-2H3,(H,37,38);/q;+1/t29-,33-,34-,35-;/m1./s1.

What are the key properties of sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide?

sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide has a molecular weight of 555.67 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide is sourced from PubChem (CID 45102226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).