[(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate

C29H57O11P — CID 162481041

About [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate

[(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate (PubChem CID 162481041) has the molecular formula C29H57O11P and a molecular weight of 612.74 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate
• PubChem CID: 162481041
• Molecular Formula: C29H57O11P
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.36
• IUPAC Name: [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@@H]1O)OC
• InChI: InChI=1S/C29H57O11P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)38-21-23(37-2)22-39-41(35,36)40-29-25(31)20-24(30)27(33)28(29)34/h23-25,27-31,33-34H,3-22H2,1-2H3,(H,35,36)/t23-,24+,25+,27-,28+,29+/m1/s1
• InChIKey: KCDKOXWFQUFCIL-ZYFZMMEASA-N
• XLogP: 4.55
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate (CID 162481041) is [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@@H]1O)OC.

What is the InChIKey of [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate?

The InChIKey is KCDKOXWFQUFCIL-ZYFZMMEASA-N. The full InChI is InChI=1S/C29H57O11P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)38-21-23(37-2)22-39-41(35,36)40-29-25(31)20-24(30)27(33)28(29)34/h23-25,27-31,33-34H,3-22H2,1-2H3,(H,35,36)/t23-,24+,25+,27-,28+,29+/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate?

[(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate has a molecular weight of 612.74 g/mol, XLogP of 4.55, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate is sourced from PubChem (CID 162481041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).