[(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate

C52H100O14 — CID 57158767

About [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate

[(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate (PubChem CID 57158767) has the molecular formula C52H100O14 and a molecular weight of 949.36 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate
• PubChem CID: 57158767
• Molecular Formula: C52H100O14
• Molecular Weight: 949.36 g/mol
• Exact Mass: 948.71
• IUPAC Name: [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)C(=O)C(CC(O)CO)(CC(O)CO)CC(O)CO
• InChI: InChI=1S/C52H100O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(61)65-49(48(63)45(60)41-56)50(51(64)52(35-42(57)38-53,36-43(58)39-54)37-44(59)40-55)66-47(62)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-45,48-50,53-60,63H,3-41H2,1-2H3/t42?,43?,44?,45-,48-,49+,50-,52?/m1/s1
• InChIKey: PMOLNCDANJWKTI-IIMRELQJSA-N
• XLogP: 7.83
• TPSA: 251.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	949.36
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate?

The IUPAC name of [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate (CID 57158767) is [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate.

What is the SMILES notation for [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate?

The canonical SMILES for [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)C(=O)C(CC(O)CO)(CC(O)CO)CC(O)CO.

What is the InChIKey of [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate?

The InChIKey is PMOLNCDANJWKTI-IIMRELQJSA-N. The full InChI is InChI=1S/C52H100O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(61)65-49(48(63)45(60)41-56)50(51(64)52(35-42(57)38-53,36-43(58)39-54)37-44(59)40-55)66-47(62)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-45,48-50,53-60,63H,3-41H2,1-2H3/t42?,43?,44?,45-,48-,49+,50-,52?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate?

[(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate has a molecular weight of 949.36 g/mol, XLogP of 7.83, 49 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate is sourced from PubChem (CID 57158767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).