(1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine)

C28H51BrN6O12P2 — CID 11228158

About (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine)

(1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine) (PubChem CID 11228158) has the molecular formula C28H51BrN6O12P2 and a molecular weight of 805.60 g/mol. Its IUPAC name is (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine).

Molecular Properties

• Compound Name: (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine)
• PubChem CID: 11228158
• Molecular Formula: C28H51BrN6O12P2
• Molecular Weight: 805.60 g/mol
• Exact Mass: 804.22
• IUPAC Name: (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine)
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@H]1COP(=O)(O)OP(=O)(O)OCCOCn3cnc4c(nc(Br)n4[C@@H]2O1)c3=O.CCN(CC)CC.CCN(CC)CC
• InChI: InChI=1S/C16H21BrN4O12P2.2C6H15N/c1-16(2)31-10-8-5-29-35(25,26)33-34(23,24)28-4-3-27-7-20-6-18-12-9(13(20)22)19-15(17)21(12)14(30-8)11(10)32-16;2*1-4-7(5-2)6-3/h6,8,10-11,14H,3-5,7H2,1-2H3,(H,23,24)(H,25,26);2*4-6H2,1-3H3/t8-,10-,11-,14-;;/m1../s1
• InChIKey: FFDDUODWACKQKP-JQCMHQHXSA-N
• XLogP: 3.71
• TPSA: 198.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine)?

The IUPAC name of (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine) (CID 11228158) is (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine).

What is the SMILES notation for (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine)?

The canonical SMILES for (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine) is CC1(C)O[C@@H]2[C@H](O1)[C@H]1COP(=O)(O)OP(=O)(O)OCCOCn3cnc4c(nc(Br)n4[C@@H]2O1)c3=O.CCN(CC)CC.CCN(CC)CC.

What is the InChIKey of (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine)?

The InChIKey is FFDDUODWACKQKP-JQCMHQHXSA-N. The full InChI is InChI=1S/C16H21BrN4O12P2.2C6H15N/c1-16(2)31-10-8-5-29-35(25,26)33-34(23,24)28-4-3-27-7-20-6-18-12-9(13(20)22)19-15(17)21(12)14(30-8)11(10)32-16;2*1-4-7(5-2)6-3/h6,8,10-11,14H,3-5,7H2,1-2H3,(H,23,24)(H,25,26);2*4-6H2,1-3H3/t8-,10-,11-,14-;;/m1../s1.

What are the key properties of (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine)?

(1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine) has a molecular weight of 805.60 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine) is sourced from PubChem (CID 11228158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).