methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate

C32H42N2O6 — CID 124905503

About methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate (PubChem CID 124905503) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
• PubChem CID: 124905503
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
• InChI: InChI=1S/C32H42N2O6/c1-30-14-11-22(18-21(30)7-10-24-25(30)12-15-31(2)26(24)13-16-32(31,3)38)34-40-19-28(36)33-27(29(37)39-4)17-20-5-8-23(35)9-6-20/h5-6,8-9,11,14,18,24-27,35,38H,7,10,12-13,15-17,19H2,1-4H3,(H,33,36)/t24-,25-,26+,27+,30+,31+,32+/m1/s1
• InChIKey: CWWFMLSGAXITSE-YZTWSDSCSA-N
• XLogP: 4.45
• TPSA: 117.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate (CID 124905503) is methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.

What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?

The InChIKey is CWWFMLSGAXITSE-YZTWSDSCSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-30-14-11-22(18-21(30)7-10-24-25(30)12-15-31(2)26(24)13-16-32(31,3)38)34-40-19-28(36)33-27(29(37)39-4)17-20-5-8-23(35)9-6-20/h5-6,8-9,11,14,18,24-27,35,38H,7,10,12-13,15-17,19H2,1-4H3,(H,33,36)/t24-,25-,26+,27+,30+,31+,32+/m1/s1.

What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?

methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate has a molecular weight of 550.70 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate is sourced from PubChem (CID 124905503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).