[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate

C23H28N6O8 — CID 10673420

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate (PubChem CID 10673420) has the molecular formula C23H28N6O8 and a molecular weight of 516.51 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 10673420
• Molecular Formula: C23H28N6O8
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.20
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate
• SMILES: CCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H28N6O8/c1-6-7-16(33)26-20-14-8-29(22-17(14)21(24-10-25-22)28(5)27-20)23-19(36-13(4)32)18(35-12(3)31)15(37-23)9-34-11(2)30/h8,10,15,18-19,23H,6-7,9H2,1-5H3,(H,26,27,33)/t15-,18-,19-,23-/m1/s1
• InChIKey: WRVVVJBHAKHVGL-VZKMNXCRSA-N
• XLogP: 0.78
• TPSA: 163.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate (CID 10673420) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate is CCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate?

The InChIKey is WRVVVJBHAKHVGL-VZKMNXCRSA-N. The full InChI is InChI=1S/C23H28N6O8/c1-6-7-16(33)26-20-14-8-29(22-17(14)21(24-10-25-22)28(5)27-20)23-19(36-13(4)32)18(35-12(3)31)15(37-23)9-34-11(2)30/h8,10,15,18-19,23H,6-7,9H2,1-5H3,(H,26,27,33)/t15-,18-,19-,23-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate has a molecular weight of 516.51 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10673420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).