5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide

C33H40N6O7 — CID 46368893

About 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide

5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide (PubChem CID 46368893) has the molecular formula C33H40N6O7 and a molecular weight of 632.72 g/mol. Its IUPAC name is 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 46368893
• Molecular Formula: C33H40N6O7
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.30
• IUPAC Name: 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide
• SMILES: CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N\NC(=O)c3nc[nH]c3C(=O)Nc3ccccn3)C1(O)CCC2C1=CC(=O)OC1
• InChI: InChI=1S/C33H40N6O7/c1-30-9-6-22-23(33(30,45)12-8-21(30)19-14-25(41)46-16-19)7-11-32(44)15-20(40)5-10-31(22,32)17-37-39-29(43)27-26(35-18-36-27)28(42)38-24-4-2-3-13-34-24/h2-4,13-14,17-18,20-23,40,44-45H,5-12,15-16H2,1H3,(H,35,36)(H,39,43)(H,34,38,42)/b37-17-/t20-,21?,22+,23-,30?,31?,32?,33?/m1/s1
• InChIKey: PGHPOWXGDRKIQP-BTPXKPRQSA-N
• XLogP: 2.49
• TPSA: 199.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide (CID 46368893) is 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide is CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N\NC(=O)c3nc[nH]c3C(=O)Nc3ccccn3)C1(O)CCC2C1=CC(=O)OC1.

What is the InChIKey of 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?

The InChIKey is PGHPOWXGDRKIQP-BTPXKPRQSA-N. The full InChI is InChI=1S/C33H40N6O7/c1-30-9-6-22-23(33(30,45)12-8-21(30)19-14-25(41)46-16-19)7-11-32(44)15-20(40)5-10-31(22,32)17-37-39-29(43)27-26(35-18-36-27)28(42)38-24-4-2-3-13-34-24/h2-4,13-14,17-18,20-23,40,44-45H,5-12,15-16H2,1H3,(H,35,36)(H,39,43)(H,34,38,42)/b37-17-/t20-,21?,22+,23-,30?,31?,32?,33?/m1/s1.

What are the key properties of 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?

5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 632.72 g/mol, XLogP of 2.49, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-pyridin-2-yl-4-N-[(Z)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 46368893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).