[(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate

C26H23NO10 — CID 24956563

About [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate

[(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate (PubChem CID 24956563) has the molecular formula C26H23NO10 and a molecular weight of 509.47 g/mol. Its IUPAC name is [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate
• PubChem CID: 24956563
• Molecular Formula: C26H23NO10
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.13
• IUPAC Name: [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(c2ccccc2)=C2c3cc4c(c(O)c3C(=O)N[C@H]21)OCO4
• InChI: InChI=1S/C26H23NO10/c1-11(28)35-23-17(14-7-5-4-6-8-14)18-15-9-16-22(34-10-33-16)21(31)19(15)26(32)27-20(18)24(36-12(2)29)25(23)37-13(3)30/h4-9,20,23-25,31H,10H2,1-3H3,(H,27,32)/t20-,23+,24+,25-/m1/s1
• InChIKey: FPDYMGMVVZEIGW-AKAGGGOCSA-N
• XLogP: 1.95
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate?

The IUPAC name of [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate (CID 24956563) is [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate?

The canonical SMILES for [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(c2ccccc2)=C2c3cc4c(c(O)c3C(=O)N[C@H]21)OCO4.

What is the InChIKey of [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate?

The InChIKey is FPDYMGMVVZEIGW-AKAGGGOCSA-N. The full InChI is InChI=1S/C26H23NO10/c1-11(28)35-23-17(14-7-5-4-6-8-14)18-15-9-16-22(34-10-33-16)21(31)19(15)26(32)27-20(18)24(36-12(2)29)25(23)37-13(3)30/h4-9,20,23-25,31H,10H2,1-3H3,(H,27,32)/t20-,23+,24+,25-/m1/s1.

What are the key properties of [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate?

[(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate has a molecular weight of 509.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate is sourced from PubChem (CID 24956563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).