[(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate

C23H48O28P6 — CID 86580074

About [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate

[(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate (PubChem CID 86580074) has the molecular formula C23H48O28P6 and a molecular weight of 958.45 g/mol. Its IUPAC name is [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate.

Molecular Properties

• Compound Name: [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate
• PubChem CID: 86580074
• Molecular Formula: C23H48O28P6
• Molecular Weight: 958.45 g/mol
• Exact Mass: 958.08
• IUPAC Name: [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate
• SMILES: CCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)OC(=O)CCCCCC
• InChI: InChI=1S/C23H48O28P6/c1-3-5-7-9-11-16(24)43-13-15(45-17(25)12-10-8-6-4-2)14-44-57(41,42)51-23-21(49-55(35,36)37)19(47-53(29,30)31)18(46-52(26,27)28)20(48-54(32,33)34)22(23)50-56(38,39)40/h15,18-23H,3-14H2,1-2H3,(H,41,42)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)/t15-,18?,19-,20+,21-,22-,23?/m1/s1
• InChIKey: ZRPMZUHDMAHLAJ-ATIIMVTASA-N
• XLogP: 1.29
• TPSA: 442.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.45
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate?

The IUPAC name of [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate (CID 86580074) is [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate.

What is the SMILES notation for [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate?

The canonical SMILES for [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate is CCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)OC(=O)CCCCCC.

What is the InChIKey of [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate?

The InChIKey is ZRPMZUHDMAHLAJ-ATIIMVTASA-N. The full InChI is InChI=1S/C23H48O28P6/c1-3-5-7-9-11-16(24)43-13-15(45-17(25)12-10-8-6-4-2)14-44-57(41,42)51-23-21(49-55(35,36)37)19(47-53(29,30)31)18(46-52(26,27)28)20(48-54(32,33)34)22(23)50-56(38,39)40/h15,18-23H,3-14H2,1-2H3,(H,41,42)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)/t15-,18?,19-,20+,21-,22-,23?/m1/s1.

What are the key properties of [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate?

[(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate has a molecular weight of 958.45 g/mol, XLogP of 1.29, 28 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate is sourced from PubChem (CID 86580074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).