2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide

C31H42N2O5 — CID 171140969

About 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide

2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide (PubChem CID 171140969) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide
• PubChem CID: 171140969
• Molecular Formula: C31H42N2O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.31
• IUPAC Name: 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide
• SMILES: CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C31H42N2O5/c1-20(34)31(37)16-12-27-25-9-6-22-18-23(10-14-29(22,2)26(25)11-15-30(27,31)3)33-38-19-28(36)32-17-13-21-4-7-24(35)8-5-21/h4-5,7-8,18,25-27,35,37H,6,9-17,19H2,1-3H3,(H,32,36)/t25?,26?,27?,29-,30-,31-/m0/s1
• InChIKey: MXTMUXIRRMPEBU-CXIOJDHNSA-N
• XLogP: 4.71
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	4.71
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-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide (CID 171140969) is 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide is CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide?

The InChIKey is MXTMUXIRRMPEBU-CXIOJDHNSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-20(34)31(37)16-12-27-25-9-6-22-18-23(10-14-29(22,2)26(25)11-15-30(27,31)3)33-38-19-28(36)32-17-13-21-4-7-24(35)8-5-21/h4-5,7-8,18,25-27,35,37H,6,9-17,19H2,1-3H3,(H,32,36)/t25?,26?,27?,29-,30-,31-/m0/s1.

What are the key properties of 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide?

2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide has a molecular weight of 522.69 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(10R,13S,17R)-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-[2-(4-hydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 171140969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).