[(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate

C49H85N3O18P2 — CID 157001980

About [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate

[(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate (PubChem CID 157001980) has the molecular formula C49H85N3O18P2 and a molecular weight of 1066.17 g/mol. Its IUPAC name is [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate.

Molecular Properties

• Compound Name: [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate
• PubChem CID: 157001980
• Molecular Formula: C49H85N3O18P2
• Molecular Weight: 1066.17 g/mol
• Exact Mass: 1065.53
• IUPAC Name: [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]2CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCC(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/C49H85N3O18P2/c1-4-5-17-23-36(53)27-28-38-40(54)31-41(55)39-24-19-15-16-20-25-44(56)65-32-37(68-45(57)26-21-14-12-10-8-6-7-9-11-13-18-22-35(2)3)33-66-71(61,62)70-72(63,64)67-34-42(47(59)46(38)58)69-48(39)52-30-29-43(50)51-49(52)60/h27-30,35-39,41-42,46-48,53,55,58-59H,4-26,31-34H2,1-3H3,(H,61,62)(H,63,64)(H2,50,51,60)/b28-27+/t36-,37+,38-,39-,41-,42+,46-,47+,48+/m0/s1
• InChIKey: UIHGYMUDUHDXNU-YGUMAHMUSA-N
• XLogP: 7.28
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1066.17
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate?

The IUPAC name of [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate (CID 157001980) is [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate.

What is the SMILES notation for [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate?

The canonical SMILES for [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]2CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCC(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,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate?

The InChIKey is UIHGYMUDUHDXNU-YGUMAHMUSA-N. The full InChI is InChI=1S/C49H85N3O18P2/c1-4-5-17-23-36(53)27-28-38-40(54)31-41(55)39-24-19-15-16-20-25-44(56)65-32-37(68-45(57)26-21-14-12-10-8-6-7-9-11-13-18-22-35(2)3)33-66-71(61,62)70-72(63,64)67-34-42(47(59)46(38)58)69-48(39)52-30-29-43(50)51-49(52)60/h27-30,35-39,41-42,46-48,53,55,58-59H,4-26,31-34H2,1-3H3,(H,61,62)(H,63,64)(H2,50,51,60)/b28-27+/t36-,37+,38-,39-,41-,42+,46-,47+,48+/m0/s1.

What are the key properties of [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate?

[(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate has a molecular weight of 1066.17 g/mol, XLogP of 7.28, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 15-methylhexadecanoate is sourced from PubChem (CID 157001980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).