tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate

C35H56O8 — CID 173339295

About tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate

tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate (PubChem CID 173339295) has the molecular formula C35H56O8 and a molecular weight of 604.83 g/mol. Its IUPAC name is tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate.

Molecular Properties

• Compound Name: tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate
• PubChem CID: 173339295
• Molecular Formula: C35H56O8
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.40
• IUPAC Name: tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate
• SMILES: CCCCCCCCCCCCCCOC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@]12O
• InChI: InChI=1S/C35H56O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-42-31(38)43-30-24(3)34(40)26(28-32(4,5)35(28,30)41)20-25(22-36)21-33(39)27(34)19-23(2)29(33)37/h19-20,24,26-28,30,36,39-41H,6-18,21-22H2,1-5H3/t24-,26+,27-,28+,30-,33-,34-,35-/m1/s1
• InChIKey: VCAMSBVWMXKIDQ-ZXELGXFCSA-N
• XLogP: 5.79
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate?

The IUPAC name of tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate (CID 173339295) is tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate.

What is the SMILES notation for tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate?

The canonical SMILES for tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate is CCCCCCCCCCCCCCOC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@]12O.

What is the InChIKey of tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate?

The InChIKey is VCAMSBVWMXKIDQ-ZXELGXFCSA-N. The full InChI is InChI=1S/C35H56O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-42-31(38)43-30-24(3)34(40)26(28-32(4,5)35(28,30)41)20-25(22-36)21-33(39)27(34)19-23(2)29(33)37/h19-20,24,26-28,30,36,39-41H,6-18,21-22H2,1-5H3/t24-,26+,27-,28+,30-,33-,34-,35-/m1/s1.

What are the key properties of tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate?

tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate has a molecular weight of 604.83 g/mol, XLogP of 5.79, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecyl [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbonate is sourced from PubChem (CID 173339295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).