2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate

C33H36N2O5 — CID 162643637

About 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate

2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 162643637) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate
• PubChem CID: 162643637
• Molecular Formula: C33H36N2O5
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.26
• IUPAC Name: 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate
• SMILES: COc1cc2c3c(c4ccc(OCCOC(=O)[C@@H](N)Cc5ccccc5)cc4c2cc1OC)CN1CCC[C@@H]1C3
• InChI: InChI=1S/C33H36N2O5/c1-37-31-18-27-25-16-22-9-6-12-35(22)20-29(25)24-11-10-23(17-26(24)28(27)19-32(31)38-2)39-13-14-40-33(36)30(34)15-21-7-4-3-5-8-21/h3-5,7-8,10-11,17-19,22,30H,6,9,12-16,20,34H2,1-2H3/t22-,30+/m1/s1
• InChIKey: JFBXMBPDQZAQLR-RCRUUEGKSA-N
• XLogP: 5.02
• TPSA: 83.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate?

The IUPAC name of 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate (CID 162643637) is 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate.

What is the SMILES notation for 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate?

The canonical SMILES for 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate is COc1cc2c3c(c4ccc(OCCOC(=O)[C@@H](N)Cc5ccccc5)cc4c2cc1OC)CN1CCC[C@@H]1C3.

What is the InChIKey of 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate?

The InChIKey is JFBXMBPDQZAQLR-RCRUUEGKSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-37-31-18-27-25-16-22-9-6-12-35(22)20-29(25)24-11-10-23(17-26(24)28(27)19-32(31)38-2)39-13-14-40-33(36)30(34)15-21-7-4-3-5-8-21/h3-5,7-8,10-11,17-19,22,30H,6,9,12-16,20,34H2,1-2H3/t22-,30+/m1/s1.

What are the key properties of 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate?

2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 540.66 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 162643637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).