(2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid

C32H53F2NO8 — CID 143918777

About (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid

(2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid (PubChem CID 143918777) has the molecular formula C32H53F2NO8 and a molecular weight of 617.77 g/mol. Its IUPAC name is (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid.

Molecular Properties

• Compound Name: (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid
• PubChem CID: 143918777
• Molecular Formula: C32H53F2NO8
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.37
• IUPAC Name: (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid
• SMILES: C=C1CC([C@H](O)C(=O)NC(CCC(F)(F)C(C)(C)CC(O)CCC(O)CCC/C=C/C/C=C/C(=O)O)OC)OC(C)[C@@H]1C
• InChI: InChI=1S/C32H53F2NO8/c1-21-19-26(43-23(3)22(21)2)29(40)30(41)35-27(42-6)17-18-32(33,34)31(4,5)20-25(37)16-15-24(36)13-11-9-7-8-10-12-14-28(38)39/h7-8,12,14,22-27,29,36-37,40H,1,9-11,13,15-20H2,2-6H3,(H,35,41)(H,38,39)/b8-7+,14-12+/t22-,23?,24?,25?,26?,27?,29+/m1/s1
• InChIKey: DDHYLZSJIHMMIK-ATGQWLAOSA-N
• XLogP: 4.90
• TPSA: 145.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid?

The IUPAC name of (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid (CID 143918777) is (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid.

What is the SMILES notation for (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid?

The canonical SMILES for (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid is C=C1CC([C@H](O)C(=O)NC(CCC(F)(F)C(C)(C)CC(O)CCC(O)CCC/C=C/C/C=C/C(=O)O)OC)OC(C)[C@@H]1C.

What is the InChIKey of (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid?

The InChIKey is DDHYLZSJIHMMIK-ATGQWLAOSA-N. The full InChI is InChI=1S/C32H53F2NO8/c1-21-19-26(43-23(3)22(21)2)29(40)30(41)35-27(42-6)17-18-32(33,34)31(4,5)20-25(37)16-15-24(36)13-11-9-7-8-10-12-14-28(38)39/h7-8,12,14,22-27,29,36-37,40H,1,9-11,13,15-20H2,2-6H3,(H,35,41)(H,38,39)/b8-7+,14-12+/t22-,23?,24?,25?,26?,27?,29+/m1/s1.

What are the key properties of (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid?

(2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid has a molecular weight of 617.77 g/mol, XLogP of 4.90, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-19-[[(2S)-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-16,16-difluoro-10,13-dihydroxy-19-methoxy-15,15-dimethylnonadeca-2,5-dienoic acid is sourced from PubChem (CID 143918777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).