2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid

C30H47N3O6 — CID 171157810

About 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid

2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid (PubChem CID 171157810) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 171157810
• Molecular Formula: C30H47N3O6
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.35
• IUPAC Name: 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid
• SMILES: CCCCC(NC(=O)C(C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O
• InChI: InChI=1S/C30H47N3O6/c1-5-6-7-24(28(37)38)32-27(36)18(2)31-26(35)17-39-33-20-12-14-29(3)19(16-20)8-9-21-22-10-11-25(34)30(22,4)15-13-23(21)29/h16,18,21-25,34H,5-15,17H2,1-4H3,(H,31,35)(H,32,36)(H,37,38)/t18?,21-,22-,23-,24?,25+,29-,30-/m0/s1
• InChIKey: UHPBLLBHBKEUSD-QVAGUQLNSA-N
• XLogP: 3.95
• TPSA: 137.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid (CID 171157810) is 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid.

What is the SMILES notation for 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid?

The canonical SMILES for 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid is CCCCC(NC(=O)C(C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O.

What is the InChIKey of 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid?

The InChIKey is UHPBLLBHBKEUSD-QVAGUQLNSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-5-6-7-24(28(37)38)32-27(36)18(2)31-26(35)17-39-33-20-12-14-29(3)19(16-20)8-9-21-22-10-11-25(34)30(22,4)15-13-23(21)29/h16,18,21-25,34H,5-15,17H2,1-4H3,(H,31,35)(H,32,36)(H,37,38)/t18?,21-,22-,23-,24?,25+,29-,30-/m0/s1.

What are the key properties of 2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid?

2-[2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid has a molecular weight of 545.72 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-[[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 171157810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).