[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate

C26H51O12P — CID 146171609

About [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate

[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate (PubChem CID 146171609) has the molecular formula C26H51O12P and a molecular weight of 591.69 g/mol. Its IUPAC name is [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate
• PubChem CID: 146171609
• Molecular Formula: C26H51O12P
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.34
• IUPAC Name: [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate
• SMILES: [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C26H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h19,21-27,29-33H,2-18H2,1H3,(H,34,35)/t19-,21?,22-,23?,24?,25?,26?/m1/s1/i17D2,18D2,19D
• InChIKey: KNQQEDTUCAXLKN-REPOYMBOSA-N
• XLogP: 2.08
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate?

The IUPAC name of [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate (CID 146171609) is [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate.

What is the SMILES notation for [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate?

The canonical SMILES for [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate is [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate?

The InChIKey is KNQQEDTUCAXLKN-REPOYMBOSA-N. The full InChI is InChI=1S/C26H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h19,21-27,29-33H,2-18H2,1H3,(H,34,35)/t19-,21?,22-,23?,24?,25?,26?/m1/s1/i17D2,18D2,19D.

What are the key properties of [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate?

[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate has a molecular weight of 591.69 g/mol, XLogP of 2.08, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate is sourced from PubChem (CID 146171609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).