[(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate

C50H85N3O18P2 — CID 157002015

About [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate

[(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate (PubChem CID 157002015) has the molecular formula C50H85N3O18P2 and a molecular weight of 1078.18 g/mol. Its IUPAC name is [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate.

Molecular Properties

• Compound Name: [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate
• PubChem CID: 157002015
• Molecular Formula: C50H85N3O18P2
• Molecular Weight: 1078.18 g/mol
• Exact Mass: 1077.53
• IUPAC Name: [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate
• SMILES: CCCCC[C@H](O)C=C[C@H]1C(=O)C[C@H](O)[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(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/C50H85N3O18P2/c1-4-5-18-24-37(54)28-29-39-41(55)32-42(56)40-25-20-16-17-22-27-46(58)69-38(33-66-45(57)26-21-15-13-11-9-7-6-8-10-12-14-19-23-36(2)3)34-67-72(62,63)71-73(64,65)68-35-43(48(60)47(39)59)70-49(40)53-31-30-44(51)52-50(53)61/h16,20,28-31,36-40,42-43,47-49,54,56,59-60H,4-15,17-19,21-27,32-35H2,1-3H3,(H,62,63)(H,64,65)(H2,51,52,61)/t37-,38+,39-,40-,42-,43+,47-,48+,49+/m0/s1
• InChIKey: FOMORDFMHREATO-AWQJKMQVSA-N
• XLogP: 7.45
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1078.18
LogP ≤ 5	7.45
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,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate?

The IUPAC name of [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate (CID 157002015) is [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate.

What is the SMILES notation for [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate?

The canonical SMILES for [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate is CCCCC[C@H](O)C=C[C@H]1C(=O)C[C@H](O)[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(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,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate?

The InChIKey is FOMORDFMHREATO-AWQJKMQVSA-N. The full InChI is InChI=1S/C50H85N3O18P2/c1-4-5-18-24-37(54)28-29-39-41(55)32-42(56)40-25-20-16-17-22-27-46(58)69-38(33-66-45(57)26-21-15-13-11-9-7-6-8-10-12-14-19-23-36(2)3)34-67-72(62,63)71-73(64,65)68-35-43(48(60)47(39)59)70-49(40)53-31-30-44(51)52-50(53)61/h16,20,28-31,36-40,42-43,47-49,54,56,59-60H,4-15,17-19,21-27,32-35H2,1-3H3,(H,62,63)(H,64,65)(H2,51,52,61)/t37-,38+,39-,40-,42-,43+,47-,48+,49+/m0/s1.

What are the key properties of [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate?

[(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate has a molecular weight of 1078.18 g/mol, XLogP of 7.45, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 16-methylheptadecanoate is sourced from PubChem (CID 157002015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).