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

C40H62O9 — CID 91530323

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

[(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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 91530323) has the molecular formula C40H62O9 and a molecular weight of 686.93 g/mol. Its IUPAC name is [(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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: [(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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: 91530323
• Molecular Formula: C40H62O9
• Molecular Weight: 686.93 g/mol
• Exact Mass: 686.44
• IUPAC Name: [(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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(OC(=O)CCC)[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/C40H62O9/c1-8-10-11-12-13-14-15-16-17-18-19-21-32(43)47-36-27(4)39(49-33(44)20-9-2)30(34-37(6,7)40(34,36)48-28(5)42)23-29(25-41)24-38(46)31(39)22-26(3)35(38)45/h22-23,27,30-31,34,36,41,46H,8-21,24-25H2,1-7H3/t27-,30+,31-,34-,36-,38-,39-,40-/m1/s1
• InChIKey: SVSDPOQKHDLDTJ-YQAUPXJZSA-N
• XLogP: 7.10
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.93
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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 [(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate (CID 91530323) is [(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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 [(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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 [(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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(OC(=O)CCC)[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 [(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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 SVSDPOQKHDLDTJ-YQAUPXJZSA-N. The full InChI is InChI=1S/C40H62O9/c1-8-10-11-12-13-14-15-16-17-18-19-21-32(43)47-36-27(4)39(49-33(44)20-9-2)30(34-37(6,7)40(34,36)48-28(5)42)23-29(25-41)24-38(46)31(39)22-26(3)35(38)45/h22-23,27,30-31,34,36,41,46H,8-21,24-25H2,1-7H3/t27-,30+,31-,34-,36-,38-,39-,40-/m1/s1.

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

[(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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 686.93 g/mol, XLogP of 7.10, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-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 91530323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).