[(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

C65H129O16P — CID 100956327

About [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

[(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate (PubChem CID 100956327) has the molecular formula C65H129O16P and a molecular weight of 1197.70 g/mol. Its IUPAC name is [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
• PubChem CID: 100956327
• Molecular Formula: C65H129O16P
• Molecular Weight: 1197.70 g/mol
• Exact Mass: 1196.90
• IUPAC Name: [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C65H129O16P/c1-44(2)21-13-23-46(5)25-15-27-48(7)29-17-31-50(9)33-19-35-52(11)37-39-76-42-54(77-40-38-53(12)36-20-34-51(10)32-18-30-49(8)28-16-26-47(6)24-14-22-45(3)4)43-78-82(74,75)81-64-61(72)59(70)58(69)60(71)63(64)80-65-62(73)57(68)56(67)55(41-66)79-65/h44-73H,13-43H2,1-12H3,(H,74,75)/t46?,47?,48?,49?,50?,51?,52?,53?,54-,55-,56-,57+,58+,59+,60-,61-,62-,63-,64+,65-/m1/s1
• InChIKey: BPRLMRWBDQIVIO-NNQKRBIPSA-N
• XLogP: 12.08
• TPSA: 254.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 49
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1197.70
LogP ≤ 5	12.08
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 [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate (CID 100956327) is [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate is CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

The InChIKey is BPRLMRWBDQIVIO-NNQKRBIPSA-N. The full InChI is InChI=1S/C65H129O16P/c1-44(2)21-13-23-46(5)25-15-27-48(7)29-17-31-50(9)33-19-35-52(11)37-39-76-42-54(77-40-38-53(12)36-20-34-51(10)32-18-30-49(8)28-16-26-47(6)24-14-22-45(3)4)43-78-82(74,75)81-64-61(72)59(70)58(69)60(71)63(64)80-65-62(73)57(68)56(67)55(41-66)79-65/h44-73H,13-43H2,1-12H3,(H,74,75)/t46?,47?,48?,49?,50?,51?,52?,53?,54-,55-,56-,57+,58+,59+,60-,61-,62-,63-,64+,65-/m1/s1.

What are the key properties of [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

[(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate has a molecular weight of 1197.70 g/mol, XLogP of 12.08, 49 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 100956327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).