2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide

C29H39N3O6 — CID 135639205

About 2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide

2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide (PubChem CID 135639205) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide
• PubChem CID: 135639205
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: 2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide
• SMILES: C[C@]12CC/C(=N/OCC(=O)NCc3ccccn3)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO
• InChI: InChI=1S/C29H39N3O6/c1-27-10-8-19(32-38-17-25(36)31-15-20-5-3-4-12-30-20)13-18(27)6-7-21-22-9-11-29(37,24(35)16-33)28(22,2)14-23(34)26(21)27/h3-5,12-13,21-23,26,33-34,37H,6-11,14-17H2,1-2H3,(H,31,36)/b32-19-/t21?,22?,23?,26?,27-,28-,29-/m0/s1
• InChIKey: FXKBKGGAPRRXSX-KFLDLDIBSA-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-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide?

The IUPAC name of 2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide (CID 135639205) is 2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide is C[C@]12CC/C(=N/OCC(=O)NCc3ccccn3)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO.

What is the InChIKey of 2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide?

The InChIKey is FXKBKGGAPRRXSX-KFLDLDIBSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-27-10-8-19(32-38-17-25(36)31-15-20-5-3-4-12-30-20)13-18(27)6-7-21-22-9-11-29(37,24(35)16-33)28(22,2)14-23(34)26(21)27/h3-5,12-13,21-23,26,33-34,37H,6-11,14-17H2,1-2H3,(H,31,36)/b32-19-/t21?,22?,23?,26?,27-,28-,29-/m0/s1.

What are the key properties of 2-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide?

2-[(Z)-[(10R,13S,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-2-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-[(Z)-[(10R,13S,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-2-ylmethyl)acetamide is sourced from PubChem (CID 135639205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).