[(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate

C44H71N3O17P2 — CID 157001398

About [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate

[(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate (PubChem CID 157001398) has the molecular formula C44H71N3O17P2 and a molecular weight of 976.00 g/mol. Its IUPAC name is [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate.

Molecular Properties

• Compound Name: [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate
• PubChem CID: 157001398
• Molecular Formula: C44H71N3O17P2
• Molecular Weight: 976.00 g/mol
• Exact Mass: 975.43
• IUPAC Name: [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate
• SMILES: CCCCC[C@H](O)C=C[C@H]1C(=O)C=C[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@@H](O[C@H]2n2ccc(N)nc2=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C44H71N3O17P2/c1-4-5-12-19-33(48)23-24-35-36(49)25-22-32-18-14-10-11-16-21-40(51)62-34(28-59-39(50)20-15-9-7-6-8-13-17-31(2)3)29-60-65(55,56)64-66(57,58)61-30-37(42(53)41(35)52)63-43(32)47-27-26-38(45)46-44(47)54/h10,14,22-27,31-35,37,41-43,48,52-53H,4-9,11-13,15-21,28-30H2,1-3H3,(H,55,56)(H,57,58)(H2,45,46,54)/t32-,33-,34+,35-,37+,41-,42+,43+/m0/s1
• InChIKey: SZJUEBIABONRQD-WFIJMVIHSA-N
• XLogP: 5.91
• TPSA: 302.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	976.00
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate?

The IUPAC name of [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate (CID 157001398) is [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate.

What is the SMILES notation for [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate?

The canonical SMILES for [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate is CCCCC[C@H](O)C=C[C@H]1C(=O)C=C[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@@H](O[C@H]2n2ccc(N)nc2=O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate?

The InChIKey is SZJUEBIABONRQD-WFIJMVIHSA-N. The full InChI is InChI=1S/C44H71N3O17P2/c1-4-5-12-19-33(48)23-24-35-36(49)25-22-32-18-14-10-11-16-21-40(51)62-34(28-59-39(50)20-15-9-7-6-8-13-17-31(2)3)29-60-65(55,56)64-66(57,58)61-30-37(42(53)41(35)52)63-43(32)47-27-26-38(45)46-44(47)54/h10,14,22-27,31-35,37,41-43,48,52-53H,4-9,11-13,15-21,28-30H2,1-3H3,(H,55,56)(H,57,58)(H2,45,46,54)/t32-,33-,34+,35-,37+,41-,42+,43+/m0/s1.

What are the key properties of [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate?

[(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate has a molecular weight of 976.00 g/mol, XLogP of 5.91, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methylundecanoate is sourced from PubChem (CID 157001398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).