1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate

C25H37NO6 — CID 142456728

About 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate

1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate (PubChem CID 142456728) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate.

Molecular Properties

• Compound Name: 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate
• PubChem CID: 142456728
• Molecular Formula: C25H37NO6
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.26
• IUPAC Name: 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate
• SMILES: CCOC(=O)Oc1ccc2c(c1)[C@@]1(CC)CCCCC1C(N(C)C(C)OC(=O)OCC)C2
• InChI: InChI=1S/C25H37NO6/c1-6-25-14-10-9-11-20(25)22(26(5)17(4)31-23(27)29-7-2)15-18-12-13-19(16-21(18)25)32-24(28)30-8-3/h12-13,16-17,20,22H,6-11,14-15H2,1-5H3/t17?,20?,22?,25-/m0/s1
• InChIKey: XFTBDALUWXZGCB-WBAHGDOWSA-N
• XLogP: 5.44
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate?

The IUPAC name of 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate (CID 142456728) is 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate.

What is the SMILES notation for 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate?

The canonical SMILES for 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate is CCOC(=O)Oc1ccc2c(c1)[C@@]1(CC)CCCCC1C(N(C)C(C)OC(=O)OCC)C2.

What is the InChIKey of 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate?

The InChIKey is XFTBDALUWXZGCB-WBAHGDOWSA-N. The full InChI is InChI=1S/C25H37NO6/c1-6-25-14-10-9-11-20(25)22(26(5)17(4)31-23(27)29-7-2)15-18-12-13-19(16-21(18)25)32-24(28)30-8-3/h12-13,16-17,20,22H,6-11,14-15H2,1-5H3/t17?,20?,22?,25-/m0/s1.

What are the key properties of 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate?

1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate has a molecular weight of 447.57 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate is sourced from PubChem (CID 142456728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).