2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide

C29H43N3O5 — CID 124901682

About 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide

2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 124901682) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide
• PubChem CID: 124901682
• Molecular Formula: C29H43N3O5
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.32
• IUPAC Name: 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide
• SMILES: CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C29H43N3O5/c1-18(33)29(36)14-11-23-21-8-7-19-16-20(9-12-27(19,2)22(21)10-13-28(23,29)3)32-37-17-25(34)31-24-6-4-5-15-30-26(24)35/h16,21-24,36H,4-15,17H2,1-3H3,(H,30,35)(H,31,34)/b32-20+/t21-,22+,23+,24-,27-,28-,29+/m0/s1
• InChIKey: NWXXVLCMDRJWQF-QZYIQJOKSA-N
• XLogP: 3.43
• TPSA: 117.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	3.43
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide?

The IUPAC name of 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide (CID 124901682) is 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide.

What is the SMILES notation for 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide?

The canonical SMILES for 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide is CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide?

The InChIKey is NWXXVLCMDRJWQF-QZYIQJOKSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-18(33)29(36)14-11-23-21-8-7-19-16-20(9-12-27(19,2)22(21)10-13-28(23,29)3)32-37-17-25(34)31-24-6-4-5-15-30-26(24)35/h16,21-24,36H,4-15,17H2,1-3H3,(H,30,35)(H,31,34)/b32-20+/t21-,22+,23+,24-,27-,28-,29+/m0/s1.

What are the key properties of 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide?

2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 513.68 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 124901682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).