[(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate

C35H56O6 — CID 162819189

About [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate

[(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate (PubChem CID 162819189) has the molecular formula C35H56O6 and a molecular weight of 572.83 g/mol. Its IUPAC name is [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate.

Molecular Properties

• Compound Name: [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
• PubChem CID: 162819189
• Molecular Formula: C35H56O6
• Molecular Weight: 572.83 g/mol
• Exact Mass: 572.41
• IUPAC Name: [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@@H]2C1(C)C
• InChI: InChI=1S/C35H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)41-27-21-25-29-26(33(29,4)5)20-24(3)34(31(25)38)22-23(2)30(37)35(34,40)32(27)39/h21-22,24-26,29-30,32,37,39-40H,6-20H2,1-5H3/t24-,25+,26-,29-,30+,32-,34+,35-/m1/s1
• InChIKey: KPQZTVYTLWHCAU-KGUZEVHQSA-N
• XLogP: 6.80
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate?

The IUPAC name of [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate (CID 162819189) is [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate.

What is the SMILES notation for [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate?

The canonical SMILES for [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@@H]2C1(C)C.

What is the InChIKey of [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate?

The InChIKey is KPQZTVYTLWHCAU-KGUZEVHQSA-N. The full InChI is InChI=1S/C35H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)41-27-21-25-29-26(33(29,4)5)20-24(3)34(31(25)38)22-23(2)30(37)35(34,40)32(27)39/h21-22,24-26,29-30,32,37,39-40H,6-20H2,1-5H3/t24-,25+,26-,29-,30+,32-,34+,35-/m1/s1.

What are the key properties of [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate?

[(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate has a molecular weight of 572.83 g/mol, XLogP of 6.80, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate is sourced from PubChem (CID 162819189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).