[(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate

C26H38O4 — CID 137474278

About [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate

[(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate (PubChem CID 137474278) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate
• PubChem CID: 137474278
• Molecular Formula: C26H38O4
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.28
• IUPAC Name: [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate
• SMILES: C/C=C1/CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H](C3)C[C@@H](OC(C)=O)[C@]12C
• InChI: InChI=1S/C26H38O4/c1-6-19-9-10-23-18-7-8-20-14-22(29-16(2)27)11-12-25(20,4)21(13-18)15-24(26(19,23)5)30-17(3)28/h6,8,18,21-24H,7,9-15H2,1-5H3/b19-6-/t18-,21-,22+,23+,24-,25+,26-/m1/s1
• InChIKey: WCXHXIDVJCGODT-DOSNYAJPSA-N
• XLogP: 5.76
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate?

The IUPAC name of [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate (CID 137474278) is [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate.

What is the SMILES notation for [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate?

The canonical SMILES for [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate is C/C=C1/CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H](C3)C[C@@H](OC(C)=O)[C@]12C.

What is the InChIKey of [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate?

The InChIKey is WCXHXIDVJCGODT-DOSNYAJPSA-N. The full InChI is InChI=1S/C26H38O4/c1-6-19-9-10-23-18-7-8-20-14-22(29-16(2)27)11-12-25(20,4)21(13-18)15-24(26(19,23)5)30-17(3)28/h6,8,18,21-24H,7,9-15H2,1-5H3/b19-6-/t18-,21-,22+,23+,24-,25+,26-/m1/s1.

What are the key properties of [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate?

[(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate has a molecular weight of 414.59 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5S,10R,11S,14Z,15S,16R)-16-acetyloxy-14-ethylidene-2,15-dimethyl-5-tetracyclo[8.7.1.02,7.011,15]octadec-7-enyl] acetate is sourced from PubChem (CID 137474278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).