[(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate

C39H60O9 — CID 162982797

About [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate

[(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate (PubChem CID 162982797) has the molecular formula C39H60O9 and a molecular weight of 672.90 g/mol. Its IUPAC name is [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate
• PubChem CID: 162982797
• Molecular Formula: C39H60O9
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.42
• IUPAC Name: [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]23[C@@H]2C=C(C)C(=O)[C@@]23O)[C@H]2[C@]1(OC(C)=O)[C@]2(C)CO
• InChI: InChI=1S/C39H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(43)47-34-26(3)37(45)29(32-35(5,24-41)39(32,34)48-27(4)42)21-28(23-40)22-36(37)30-20-25(2)33(44)38(30,36)46/h20-21,26,29-30,32,34,40-41,45-46H,6-19,22-24H2,1-5H3/t26-,29+,30-,32+,34+,35+,36-,37-,38-,39+/m0/s1
• InChIKey: DINKHVYDHRFQSK-PVMOFNQUSA-N
• XLogP: 5.51
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate?

The IUPAC name of [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate (CID 162982797) is [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate.

What is the SMILES notation for [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate?

The canonical SMILES for [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]23[C@@H]2C=C(C)C(=O)[C@@]23O)[C@H]2[C@]1(OC(C)=O)[C@]2(C)CO.

What is the InChIKey of [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate?

The InChIKey is DINKHVYDHRFQSK-PVMOFNQUSA-N. The full InChI is InChI=1S/C39H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(43)47-34-26(3)37(45)29(32-35(5,24-41)39(32,34)48-27(4)42)21-28(23-40)22-36(37)30-20-25(2)33(44)38(30,36)46/h20-21,26,29-30,32,34,40-41,45-46H,6-19,22-24H2,1-5H3/t26-,29+,30-,32+,34+,35+,36-,37-,38-,39+/m0/s1.

What are the key properties of [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate?

[(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate has a molecular weight of 672.90 g/mol, XLogP of 5.51, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate is sourced from PubChem (CID 162982797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).