[(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate

C22H32NO10P — CID 54588345

About [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate

[(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate (PubChem CID 54588345) has the molecular formula C22H32NO10P and a molecular weight of 501.47 g/mol. Its IUPAC name is [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate
• PubChem CID: 54588345
• Molecular Formula: C22H32NO10P
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.18
• IUPAC Name: [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate
• SMILES: CCCCOP(=O)(OCCCC)Oc1c2c(cc3c1C(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@H]31)OCO2
• InChI: InChI=1S/C22H32NO10P/c1-3-5-7-31-34(28,32-8-6-4-2)33-21-16-12(10-15-20(21)30-11-29-15)13-9-14(24)18(25)19(26)17(13)23-22(16)27/h10,13-14,17-19,24-26H,3-9,11H2,1-2H3,(H,23,27)/t13-,14+,17-,18-,19+/m1/s1
• InChIKey: MPBXTAPWTBTFFZ-CTMNZFAUSA-N
• XLogP: 2.22
• TPSA: 153.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate?

The IUPAC name of [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate (CID 54588345) is [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate.

What is the SMILES notation for [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate?

The canonical SMILES for [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate is CCCCOP(=O)(OCCCC)Oc1c2c(cc3c1C(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@H]31)OCO2.

What is the InChIKey of [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate?

The InChIKey is MPBXTAPWTBTFFZ-CTMNZFAUSA-N. The full InChI is InChI=1S/C22H32NO10P/c1-3-5-7-31-34(28,32-8-6-4-2)33-21-16-12(10-15-20(21)30-11-29-15)13-9-14(24)18(25)19(26)17(13)23-22(16)27/h10,13-14,17-19,24-26H,3-9,11H2,1-2H3,(H,23,27)/t13-,14+,17-,18-,19+/m1/s1.

What are the key properties of [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate?

[(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate has a molecular weight of 501.47 g/mol, XLogP of 2.22, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl] dibutyl phosphate is sourced from PubChem (CID 54588345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).