[(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate

C27H40O5 — CID 10599418

About [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate

[(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate (PubChem CID 10599418) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate
• PubChem CID: 10599418
• Molecular Formula: C27H40O5
• Molecular Weight: 444.61 g/mol
• Exact Mass: 444.29
• IUPAC Name: [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate
• SMILES: CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@@H](O)/C(C)=C/C[C@@H]12
• InChI: InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8+,18-14-,19-11+/t20-,22+,23-,27+/m1/s1
• InChIKey: VRGWBRLULZUWAJ-YNQYWIJBSA-N
• XLogP: 5.76
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate?

The IUPAC name of [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate (CID 10599418) is [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate.

What is the SMILES notation for [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate?

The canonical SMILES for [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate is CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@@H](O)/C(C)=C/C[C@@H]12.

What is the InChIKey of [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate?

The InChIKey is VRGWBRLULZUWAJ-YNQYWIJBSA-N. The full InChI is InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8+,18-14-,19-11+/t20-,22+,23-,27+/m1/s1.

What are the key properties of [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate?

[(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate has a molecular weight of 444.61 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate is sourced from PubChem (CID 10599418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).