2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide

C29H39N3O6 — CID 124897920

About 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide

2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 124897920) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 124897920
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide
• SMILES: C[C@]12CC/C(=N\OCC(=O)NCc3ccncc3)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
• InChI: InChI=1S/C29H39N3O6/c1-27-9-5-20(32-38-17-25(36)31-15-18-7-11-30-12-8-18)13-19(27)3-4-21-22-6-10-29(37,24(35)16-33)28(22,2)14-23(34)26(21)27/h7-8,11-13,21-23,26,33-34,37H,3-6,9-10,14-17H2,1-2H3,(H,31,36)/b32-20+/t21-,22+,23+,26+,27+,28+,29+/m1/s1
• InChIKey: FRVGSEGYMCIAHB-YXHMANDNSA-N
• XLogP: 2.30
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide?

The IUPAC name of 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide (CID 124897920) is 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide?

The canonical SMILES for 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide is C[C@]12CC/C(=N\OCC(=O)NCc3ccncc3)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.

What is the InChIKey of 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide?

The InChIKey is FRVGSEGYMCIAHB-YXHMANDNSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-27-9-5-20(32-38-17-25(36)31-15-18-7-11-30-12-8-18)13-19(27)3-4-21-22-6-10-29(37,24(35)16-33)28(22,2)14-23(34)26(21)27/h7-8,11-13,21-23,26,33-34,37H,3-6,9-10,14-17H2,1-2H3,(H,31,36)/b32-20+/t21-,22+,23+,26+,27+,28+,29+/m1/s1.

What are the key properties of 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide?

2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 525.65 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 124897920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).