(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C30H45NO5 — CID 10141722

About (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 10141722) has the molecular formula C30H45NO5 and a molecular weight of 499.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 10141722
• Molecular Formula: C30H45NO5
• Molecular Weight: 499.69 g/mol
• Exact Mass: 499.33
• IUPAC Name: (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: CCC[C@@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c2ccccn2)C/C=C(/C)CCC[C@H](C)[C@@H]1O
• InChI: InChI=1S/C30H45NO5/c1-7-11-24-28(34)21(3)13-10-12-20(2)15-16-25(22(4)18-23-14-8-9-17-31-23)36-27(33)19-26(32)30(5,6)29(24)35/h8-9,14-15,17-18,21,24-26,28,32,34H,7,10-13,16,19H2,1-6H3/b20-15-,22-18+/t21-,24-,25-,26-,28-/m0/s1
• InChIKey: MOVRWFQULHGKBV-WXRPRRELSA-N
• XLogP: 5.68
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 10141722) is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is CCC[C@@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c2ccccn2)C/C=C(/C)CCC[C@H](C)[C@@H]1O.

What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is MOVRWFQULHGKBV-WXRPRRELSA-N. The full InChI is InChI=1S/C30H45NO5/c1-7-11-24-28(34)21(3)13-10-12-20(2)15-16-25(22(4)18-23-14-8-9-17-31-23)36-27(33)19-26(32)30(5,6)29(24)35/h8-9,14-15,17-18,21,24-26,28,32,34H,7,10-13,16,19H2,1-6H3/b20-15-,22-18+/t21-,24-,25-,26-,28-/m0/s1.

What are the key properties of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 499.69 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 10141722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).