[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate

C25H27NO5 — CID 162672562

About [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate

[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate (PubChem CID 162672562) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate
• PubChem CID: 162672562
• Molecular Formula: C25H27NO5
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.19
• IUPAC Name: [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate
• SMILES: CCOC(=O)Oc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@@H]1CCCN1C3
• InChI: InChI=1S/C25H27NO5/c1-4-30-25(27)31-16-7-8-17-19(11-16)21-13-24(29-3)23(28-2)12-20(21)18-10-15-6-5-9-26(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m0/s1
• InChIKey: KOVAYSGUHLMPPU-HNNXBMFYSA-N
• XLogP: 5.07
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate (CID 162672562) is [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate.

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

The canonical SMILES for [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate is CCOC(=O)Oc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@@H]1CCCN1C3.

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

The InChIKey is KOVAYSGUHLMPPU-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-4-30-25(27)31-16-7-8-17-19(11-16)21-13-24(29-3)23(28-2)12-20(21)18-10-15-6-5-9-26(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m0/s1.

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

[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate has a molecular weight of 421.49 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate is sourced from PubChem (CID 162672562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).