[(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate

C33H62O11 — CID 158038176

About [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate

[(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate (PubChem CID 158038176) has the molecular formula C33H62O11 and a molecular weight of 634.85 g/mol. Its IUPAC name is [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate.

Molecular Properties

• Compound Name: [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate
• PubChem CID: 158038176
• Molecular Formula: C33H62O11
• Molecular Weight: 634.85 g/mol
• Exact Mass: 634.43
• IUPAC Name: [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate
• SMILES: CCC1O[C@H](C)C(O[C@@H]2OC(CC)[C@@H](OC(=O)CCCCCCCCC(O)CCCCCCC(C)O)[C@H](O)C2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C33H62O11/c1-5-24-27(37)28(38)31(22(4)41-24)44-33-30(40)29(39)32(25(6-2)42-33)43-26(36)20-16-10-8-7-9-14-18-23(35)19-15-12-11-13-17-21(3)34/h21-25,27-35,37-40H,5-20H2,1-4H3/t21?,22-,23?,24?,25?,27-,28+,29-,30?,31?,32-,33+/m1/s1
• InChIKey: DLOIUIPRZJPBRS-UIMLKCOWSA-N
• XLogP: 3.26
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.85
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate?

The IUPAC name of [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate (CID 158038176) is [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate.

What is the SMILES notation for [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate?

The canonical SMILES for [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate is CCC1O[C@H](C)C(O[C@@H]2OC(CC)[C@@H](OC(=O)CCCCCCCCC(O)CCCCCCC(C)O)[C@H](O)C2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate?

The InChIKey is DLOIUIPRZJPBRS-UIMLKCOWSA-N. The full InChI is InChI=1S/C33H62O11/c1-5-24-27(37)28(38)31(22(4)41-24)44-33-30(40)29(39)32(25(6-2)42-33)43-26(36)20-16-10-8-7-9-14-18-23(35)19-15-12-11-13-17-21(3)34/h21-25,27-35,37-40H,5-20H2,1-4H3/t21?,22-,23?,24?,25?,27-,28+,29-,30?,31?,32-,33+/m1/s1.

What are the key properties of [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate?

[(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate has a molecular weight of 634.85 g/mol, XLogP of 3.26, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 10,17-dihydroxyoctadecanoate is sourced from PubChem (CID 158038176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).