[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate

C42H83NO16P2 — CID 89019937

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate (PubChem CID 89019937) has the molecular formula C42H83NO16P2 and a molecular weight of 920.06 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate
• PubChem CID: 89019937
• Molecular Formula: C42H83NO16P2
• Molecular Weight: 920.06 g/mol
• Exact Mass: 919.52
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCN)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C42H83NO16P2/c1-2-3-4-5-6-7-8-11-15-18-21-24-27-30-36(45)57-34(32-55-35(44)29-26-23-20-17-14-12-9-10-13-16-19-22-25-28-31-43)33-56-61(53,54)59-42-39(48)37(46)38(47)41(40(42)49)58-60(50,51)52/h34,37-42,46-49H,2-33,43H2,1H3,(H,53,54)(H2,50,51,52)/t34-,37-,38?,39-,40?,41+,42?/m1/s1
• InChIKey: QTOFLKXIPWEQJG-PLGSFKJPSA-N
• XLogP: 7.17
• TPSA: 282.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	920.06
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate (CID 89019937) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCN)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate?

The InChIKey is QTOFLKXIPWEQJG-PLGSFKJPSA-N. The full InChI is InChI=1S/C42H83NO16P2/c1-2-3-4-5-6-7-8-11-15-18-21-24-27-30-36(45)57-34(32-55-35(44)29-26-23-20-17-14-12-9-10-13-16-19-22-25-28-31-43)33-56-61(53,54)59-42-39(48)37(46)38(47)41(40(42)49)58-60(50,51)52/h34,37-42,46-49H,2-33,43H2,1H3,(H,53,54)(H2,50,51,52)/t34-,37-,38?,39-,40?,41+,42?/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate?

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate has a molecular weight of 920.06 g/mol, XLogP of 7.17, 40 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate is sourced from PubChem (CID 89019937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).