[(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate

C45H77N3O18P2 — CID 157001722

About [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate

[(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate (PubChem CID 157001722) has the molecular formula C45H77N3O18P2 and a molecular weight of 1010.06 g/mol. Its IUPAC name is [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate
• PubChem CID: 157001722
• Molecular Formula: C45H77N3O18P2
• Molecular Weight: 1010.06 g/mol
• Exact Mass: 1009.47
• IUPAC Name: [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate
• SMILES: CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@H](OC(=O)CCCCCCCCCCCC(C)C)COC(=O)C/C=C\C[C@@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C45H77N3O18P2/c1-4-5-13-19-32(49)23-24-34-36(50)27-37(51)35-20-16-17-21-40(52)61-28-33(64-41(53)22-15-12-10-8-6-7-9-11-14-18-31(2)3)29-62-67(57,58)66-68(59,60)63-30-38(43(55)42(34)54)65-44(35)48-26-25-39(46)47-45(48)56/h16-17,23-26,31-38,42-44,49-51,54-55H,4-15,18-22,27-30H2,1-3H3,(H,57,58)(H,59,60)(H2,46,47,56)/b17-16-,24-23+/t32-,33-,34+,35-,36-,37+,38-,42+,43-,44-/m1/s1
• InChIKey: VPYTVDCADXIVEB-UTBCEXTHSA-N
• XLogP: 5.29
• TPSA: 326.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1010.06
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	8
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,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate?

The IUPAC name of [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate (CID 157001722) is [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate.

What is the SMILES notation for [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate?

The canonical SMILES for [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate is CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@H](OC(=O)CCCCCCCCCCCC(C)C)COC(=O)C/C=C\C[C@@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate?

The InChIKey is VPYTVDCADXIVEB-UTBCEXTHSA-N. The full InChI is InChI=1S/C45H77N3O18P2/c1-4-5-13-19-32(49)23-24-34-36(50)27-37(51)35-20-16-17-21-40(52)61-28-33(64-41(53)22-15-12-10-8-6-7-9-11-14-18-31(2)3)29-62-67(57,58)66-68(59,60)63-30-38(43(55)42(34)54)65-44(35)48-26-25-39(46)47-45(48)56/h16-17,23-26,31-38,42-44,49-51,54-55H,4-15,18-22,27-30H2,1-3H3,(H,57,58)(H,59,60)(H2,46,47,56)/b17-16-,24-23+/t32-,33-,34+,35-,36-,37+,38-,42+,43-,44-/m1/s1.

What are the key properties of [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate?

[(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate has a molecular weight of 1010.06 g/mol, XLogP of 5.29, 20 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 13-methyltetradecanoate is sourced from PubChem (CID 157001722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).