(4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate

C30H35NO6 — CID 58206279

About (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate

(4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate (PubChem CID 58206279) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate.

Molecular Properties

• Compound Name: (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate
• PubChem CID: 58206279
• Molecular Formula: C30H35NO6
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.25
• IUPAC Name: (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate
• SMILES: NC1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(OC(=O)OCCCCCCc2ccccc2)C1C5
• InChI: InChI=1S/C30H35NO6/c31-22-13-15-29-25-20-11-12-23(32)26(25)36-27(29)24(33)14-16-30(29,21(22)18-20)37-28(34)35-17-7-2-1-4-8-19-9-5-3-6-10-19/h3,5-6,9-12,21-22,27,32H,1-2,4,7-8,13-18,31H2
• InChIKey: SFGCKFDMJDGIEC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 108.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate?

The IUPAC name of (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate (CID 58206279) is (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate.

What is the SMILES notation for (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate?

The canonical SMILES for (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate is NC1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(OC(=O)OCCCCCCc2ccccc2)C1C5.

What is the InChIKey of (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate?

The InChIKey is SFGCKFDMJDGIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6/c31-22-13-15-29-25-20-11-12-23(32)26(25)36-27(29)24(33)14-16-30(29,21(22)18-20)37-28(34)35-17-7-2-1-4-8-19-9-5-3-6-10-19/h3,5-6,9-12,21-22,27,32H,1-2,4,7-8,13-18,31H2.

What are the key properties of (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate?

(4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate has a molecular weight of 505.61 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate is sourced from PubChem (CID 58206279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).