[(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate

C21H25BrN4O16P2 — CID 11083140

About [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate

[(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate (PubChem CID 11083140) has the molecular formula C21H25BrN4O16P2 and a molecular weight of 731.29 g/mol. Its IUPAC name is [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate.

Molecular Properties

• Compound Name: [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate
• PubChem CID: 11083140
• Molecular Formula: C21H25BrN4O16P2
• Molecular Weight: 731.29 g/mol
• Exact Mass: 729.99
• IUPAC Name: [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@@H]3OC[C@@H]([C@@H]3OC(C)=O)n3cnc4c(nc(Br)n4[C@@H]1O2)c3=O
• InChI: InChI=1S/C21H25BrN4O16P2/c1-8(27)38-15-11-4-35-12(15)5-36-43(31,32)42-44(33,34)37-6-13-16(39-9(2)28)17(40-10(3)29)20(41-13)26-18-14(24-21(26)22)19(30)25(11)7-23-18/h7,11-13,15-17,20H,4-6H2,1-3H3,(H,31,32)(H,33,34)/t11-,12-,13+,15-,16+,17+,20+/m0/s1
• InChIKey: FIMQNRXKKGQPJP-HGIYGNIASA-N
• XLogP: 0.25
• TPSA: 252.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.29
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate?

The IUPAC name of [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate (CID 11083140) is [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate.

What is the SMILES notation for [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate?

The canonical SMILES for [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@@H]3OC[C@@H]([C@@H]3OC(C)=O)n3cnc4c(nc(Br)n4[C@@H]1O2)c3=O.

What is the InChIKey of [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate?

The InChIKey is FIMQNRXKKGQPJP-HGIYGNIASA-N. The full InChI is InChI=1S/C21H25BrN4O16P2/c1-8(27)38-15-11-4-35-12(15)5-36-43(31,32)42-44(33,34)37-6-13-16(39-9(2)28)17(40-10(3)29)20(41-13)26-18-14(24-21(26)22)19(30)25(11)7-23-18/h7,11-13,15-17,20H,4-6H2,1-3H3,(H,31,32)(H,33,34)/t11-,12-,13+,15-,16+,17+,20+/m0/s1.

What are the key properties of [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate?

[(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate has a molecular weight of 731.29 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S,13R,14R,15R,16R,26S)-14,15-diacetyloxy-18-bromo-8,10-dihydroxy-8,10,24-trioxo-4,7,9,11,25-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-26-yl] acetate is sourced from PubChem (CID 11083140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).