2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide

C31H41N3O4 — CID 94844628

About 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide

2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide (PubChem CID 94844628) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide
• PubChem CID: 94844628
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide
• SMILES: C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@H](O)c5ccc(C)nc5)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C31H41N3O4/c1-5-31(37)15-12-26-24-9-8-22-16-23(10-13-29(22,3)25(24)11-14-30(26,31)4)34-38-19-28(36)33-18-27(35)21-7-6-20(2)32-17-21/h1,6-7,16-17,24-27,35,37H,8-15,18-19H2,2-4H3,(H,33,36)/b34-23-/t24-,25+,26+,27+,29+,30+,31-/m1/s1
• InChIKey: DOWDVINPHQCBPO-WBQYJWQPSA-N
• XLogP: 4.24
• TPSA: 104.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide?

The IUPAC name of 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide (CID 94844628) is 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide.

What is the SMILES notation for 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide?

The canonical SMILES for 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide is C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@H](O)c5ccc(C)nc5)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide?

The InChIKey is DOWDVINPHQCBPO-WBQYJWQPSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-5-31(37)15-12-26-24-9-8-22-16-23(10-13-29(22,3)25(24)11-14-30(26,31)4)34-38-19-28(36)33-18-27(35)21-7-6-20(2)32-17-21/h1,6-7,16-17,24-27,35,37H,8-15,18-19H2,2-4H3,(H,33,36)/b34-23-/t24-,25+,26+,27+,29+,30+,31-/m1/s1.

What are the key properties of 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide?

2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide has a molecular weight of 519.69 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 94844628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).