ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

C35H66O14 — CID 144683139

About ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 144683139) has the molecular formula C35H66O14 and a molecular weight of 710.90 g/mol. Its IUPAC name is ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 144683139
• Molecular Formula: C35H66O14
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.45
• IUPAC Name: ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC1O[C@H](COC2OC(CO)[C@@H](O)C(O)[C@H]2O)[C@@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C33H60O14.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33;1-2/h9-10,22-24,26-35,37-42H,2-8,11-21H2,1H3;1-2H3/b10-9-;/t22?,23?,24-,26-,27-,28?,29?,30-,31-,32?,33?;/m1./s1
• InChIKey: JHWWFQJDWPUDAK-PQKGOGLKSA-N
• XLogP: 1.59
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.90
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (CID 144683139) is ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is CC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC1O[C@H](COC2OC(CO)[C@@H](O)C(O)[C@H]2O)[C@@H](O)C(O)[C@H]1O.

What is the InChIKey of ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is JHWWFQJDWPUDAK-PQKGOGLKSA-N. The full InChI is InChI=1S/C33H60O14.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33;1-2/h9-10,22-24,26-35,37-42H,2-8,11-21H2,1H3;1-2H3/b10-9-;/t22?,23?,24-,26-,27-,28?,29?,30-,31-,32?,33?;/m1./s1.

What are the key properties of ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 710.90 g/mol, XLogP of 1.59, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 144683139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).