prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C31H29NO7 — CID 15159149

About prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15159149) has the molecular formula C31H29NO7 and a molecular weight of 527.57 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 15159149
• Molecular Formula: C31H29NO7
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.19
• IUPAC Name: prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4ccc5cc(CO)ccc5c4c3)C[C@H]12
• InChI: InChI=1S/C31H29NO7/c1-4-12-37-30(35)28-25(16-26-27(29(34)32(26)28)18(3)39-31(36)38-13-5-2)22-10-8-20-7-9-21-14-19(17-33)6-11-23(21)24(20)15-22/h4-11,14-15,18,26-27,33H,1-2,12-13,16-17H2,3H3/t18-,26-,27-/m1/s1
• InChIKey: NHMMCVHQMXUGDV-PZYXKGHLSA-N
• XLogP: 4.88
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15159149) is prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4ccc5cc(CO)ccc5c4c3)C[C@H]12.

What is the InChIKey of prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is NHMMCVHQMXUGDV-PZYXKGHLSA-N. The full InChI is InChI=1S/C31H29NO7/c1-4-12-37-30(35)28-25(16-26-27(29(34)32(26)28)18(3)39-31(36)38-13-5-2)22-10-8-20-7-9-21-14-19(17-33)6-11-23(21)24(20)15-22/h4-11,14-15,18,26-27,33H,1-2,12-13,16-17H2,3H3/t18-,26-,27-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15159149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).