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

C36H56O8 — CID 90473613

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

[(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate (PubChem CID 90473613) has the molecular formula C36H56O8 and a molecular weight of 616.84 g/mol. Its IUPAC name is [(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate.

Molecular Properties

• Compound Name: [(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
• PubChem CID: 90473613
• Molecular Formula: C36H56O8
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.40
• IUPAC Name: [(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=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@@]12OC(C)=O
• InChI: InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m0/s1
• InChIKey: PHEDXBVPIONUQT-XPHXLLHSSA-N
• XLogP: 5.75
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
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 [(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate?

The IUPAC name of [(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate (CID 90473613) is [(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate.

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

The canonical SMILES for [(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate is CCCCCCCCCCCCCC(=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@@]12OC(C)=O.

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

The InChIKey is PHEDXBVPIONUQT-XPHXLLHSSA-N. The full InChI is InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m0/s1.

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

[(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate has a molecular weight of 616.84 g/mol, XLogP of 5.75, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate is sourced from PubChem (CID 90473613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).