2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid

C32H47N3O6 — CID 171140979

About 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid

2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid (PubChem CID 171140979) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 171140979
• Molecular Formula: C32H47N3O6
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.35
• IUPAC Name: 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid
• SMILES: C#C[C@@]1(O)CCC2C3CCC4=CC(=NOCC(=O)NC(C)C(=O)NC(CCCC)C(=O)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C32H47N3O6/c1-6-8-9-26(29(38)39)34-28(37)20(3)33-27(36)19-41-35-22-12-15-30(4)21(18-22)10-11-23-24(30)13-16-31(5)25(23)14-17-32(31,40)7-2/h2,18,20,23-26,40H,6,8-17,19H2,1,3-5H3,(H,33,36)(H,34,37)(H,38,39)/t20?,23?,24?,25?,26?,30-,31-,32+/m0/s1
• InChIKey: FUVDYCXBYAAAMB-MFYRQKRKSA-N
• XLogP: 3.95
• TPSA: 137.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
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-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid (CID 171140979) is 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid.

What is the SMILES notation for 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid?

The canonical SMILES for 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid is C#C[C@@]1(O)CCC2C3CCC4=CC(=NOCC(=O)NC(C)C(=O)NC(CCCC)C(=O)O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid?

The InChIKey is FUVDYCXBYAAAMB-MFYRQKRKSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-6-8-9-26(29(38)39)34-28(37)20(3)33-27(36)19-41-35-22-12-15-30(4)21(18-22)10-11-23-24(30)13-16-31(5)25(23)14-17-32(31,40)7-2/h2,18,20,23-26,40H,6,8-17,19H2,1,3-5H3,(H,33,36)(H,34,37)(H,38,39)/t20?,23?,24?,25?,26?,30-,31-,32+/m0/s1.

What are the key properties of 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid?

2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid has a molecular weight of 569.74 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[(10R,13S,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]oxyacetyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 171140979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).