[(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate

C38H60O8 — CID 162891737

About [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate

[(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate (PubChem CID 162891737) has the molecular formula C38H60O8 and a molecular weight of 644.89 g/mol. Its IUPAC name is [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate.

Molecular Properties

• Compound Name: [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate
• PubChem CID: 162891737
• Molecular Formula: C38H60O8
• Molecular Weight: 644.89 g/mol
• Exact Mass: 644.43
• IUPAC Name: [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate
• SMILES: C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C=O)[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@H](C)CC)[C@H]12
• InChI: InChI=1S/C38H60O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(41)45-35-31(27-40)23-21-22-30(26-39)25-32-34(29(4)38(43)44-32)36(35)46-37(42)28(3)6-2/h23,25,27-28,32,34-36,39H,4-22,24,26H2,1-3H3/b30-25-,31-23+/t28-,32-,34-,35-,36+/m1/s1
• InChIKey: OWDZZJZXKWBZCR-KBQWEPFDSA-N
• XLogP: 8.05
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.89
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate?

The IUPAC name of [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate (CID 162891737) is [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate.

What is the SMILES notation for [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate?

The canonical SMILES for [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate is C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C=O)[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@H](C)CC)[C@H]12.

What is the InChIKey of [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate?

The InChIKey is OWDZZJZXKWBZCR-KBQWEPFDSA-N. The full InChI is InChI=1S/C38H60O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(41)45-35-31(27-40)23-21-22-30(26-39)25-32-34(29(4)38(43)44-32)36(35)46-37(42)28(3)6-2/h23,25,27-28,32,34-36,39H,4-22,24,26H2,1-3H3/b30-25-,31-23+/t28-,32-,34-,35-,36+/m1/s1.

What are the key properties of [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate?

[(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate has a molecular weight of 644.89 g/mol, XLogP of 8.05, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate is sourced from PubChem (CID 162891737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).