methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate

C32H42N2O6 — CID 162904293

About methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate

methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate (PubChem CID 162904293) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate
• PubChem CID: 162904293
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate
• SMILES: COC(=O)[C@@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@@H]3CC[C@@]4(O)C(C)=O)[C@@]2(C)CC1)c1ccccc1
• InChI: InChI=1S/C32H42N2O6/c1-20(35)32(38)17-14-26-24-11-10-22-18-23(12-15-30(22,2)25(24)13-16-31(26,32)3)34-40-19-27(36)33-28(29(37)39-4)21-8-6-5-7-9-21/h5-9,18,24-26,28,38H,10-17,19H2,1-4H3,(H,33,36)/t24-,25-,26-,28+,30+,31+,32-/m1/s1
• InChIKey: PTNIEZIDVYVAQH-GMUYCALWSA-N
• XLogP: 4.67
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• 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	4.67
H-Bond Donors ≤ 5	2
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)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate?

The IUPAC name of methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate (CID 162904293) is methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate.

What is the SMILES notation for methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate?

The canonical SMILES for methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@@H]3CC[C@@]4(O)C(C)=O)[C@@]2(C)CC1)c1ccccc1.

What is the InChIKey of methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate?

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

What are the key properties of methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate?

methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate has a molecular weight of 550.70 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[[(8R,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]oxyacetyl]amino]-2-phenylacetate is sourced from PubChem (CID 162904293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).