[(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

C40H80NO19P3 — CID 59521684

About [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

[(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (PubChem CID 59521684) has the molecular formula C40H80NO19P3 and a molecular weight of 971.99 g/mol. Its IUPAC name is [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 59521684
• Molecular Formula: C40H80NO19P3
• Molecular Weight: 971.99 g/mol
• Exact Mass: 971.45
• IUPAC Name: [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCN)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)C(O)[C@H]1O
• InChI: InChI=1S/C40H80NO19P3/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-34(43)57-32(30-55-33(42)27-24-21-18-15-12-10-11-14-17-20-23-26-29-41)31-56-63(53,54)60-38-35(44)36(45)39(58-61(47,48)49)40(37(38)46)59-62(50,51)52/h32,35-40,44-46H,2-31,41H2,1H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t32-,35+,36?,37?,38?,39?,40+/m0/s1
• InChIKey: ISDYCDPJIQNETO-HRTXCOGCSA-N
• XLogP: 6.51
• TPSA: 328.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	971.99
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (CID 59521684) is [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCN)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)C(O)[C@H]1O.

What is the InChIKey of [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The InChIKey is ISDYCDPJIQNETO-HRTXCOGCSA-N. The full InChI is InChI=1S/C40H80NO19P3/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-34(43)57-32(30-55-33(42)27-24-21-18-15-12-10-11-14-17-20-23-26-29-41)31-56-63(53,54)60-38-35(44)36(45)39(58-61(47,48)49)40(37(38)46)59-62(50,51)52/h32,35-40,44-46H,2-31,41H2,1H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t32-,35+,36?,37?,38?,39?,40+/m0/s1.

What are the key properties of [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

[(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate has a molecular weight of 971.99 g/mol, XLogP of 6.51, 40 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59521684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).