3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid

C29H47NO3 — CID 174284003

About 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid

3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid (PubChem CID 174284003) has the molecular formula C29H47NO3 and a molecular weight of 457.70 g/mol. Its IUPAC name is 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid
• PubChem CID: 174284003
• Molecular Formula: C29H47NO3
• Molecular Weight: 457.70 g/mol
• Exact Mass: 457.36
• IUPAC Name: 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid
• SMILES: CC(C)CCCCC1CCC2C3CC=C4CC(NC(=O)CC(=O)O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C29H47NO3/c1-19(2)7-5-6-8-20-10-12-24-23-11-9-21-17-22(30-26(31)18-27(32)33)13-15-29(21,4)25(23)14-16-28(20,24)3/h9,19-20,22-25H,5-8,10-18H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: FUYXKCUNEANNBG-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.70
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid (CID 174284003) is 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid is CC(C)CCCCC1CCC2C3CC=C4CC(NC(=O)CC(=O)O)CCC4(C)C3CCC12C.

What is the InChIKey of 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid?

The InChIKey is FUYXKCUNEANNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO3/c1-19(2)7-5-6-8-20-10-12-24-23-11-9-21-17-22(30-26(31)18-27(32)33)13-15-29(21,4)25(23)14-16-28(20,24)3/h9,19-20,22-25H,5-8,10-18H2,1-4H3,(H,30,31)(H,32,33).

What are the key properties of 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid?

3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid has a molecular weight of 457.70 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 174284003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).