(2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid

C30H47F2NO9 — CID 44594054

About (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid

(2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid (PubChem CID 44594054) has the molecular formula C30H47F2NO9 and a molecular weight of 603.70 g/mol. Its IUPAC name is (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid
• PubChem CID: 44594054
• Molecular Formula: C30H47F2NO9
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.32
• IUPAC Name: (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid
• SMILES: C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2CC(F)(F)C(C)(C)[C@@H](C[C@H](O)CCC/C=C/C=C/C(=O)O)O2)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C30H47F2NO9/c1-18-16-29(40-7,42-20(3)19(18)2)25(37)26(38)33-27(39-6)22-17-30(31,32)28(4,5)23(41-22)15-21(34)13-11-9-8-10-12-14-24(35)36/h8,10,12,14,19-23,25,27,34,37H,1,9,11,13,15-17H2,2-7H3,(H,33,38)(H,35,36)/b10-8+,14-12+/t19-,20-,21-,22+,23-,25-,27+,29-/m1/s1
• InChIKey: KATHJZBCYIPGEY-VHZROGMDSA-N
• XLogP: 3.72
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid?

The IUPAC name of (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid (CID 44594054) is (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid.

What is the SMILES notation for (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid?

The canonical SMILES for (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid is C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2CC(F)(F)C(C)(C)[C@@H](C[C@H](O)CCC/C=C/C=C/C(=O)O)O2)O[C@H](C)[C@@H]1C.

What is the InChIKey of (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid?

The InChIKey is KATHJZBCYIPGEY-VHZROGMDSA-N. The full InChI is InChI=1S/C30H47F2NO9/c1-18-16-29(40-7,42-20(3)19(18)2)25(37)26(38)33-27(39-6)22-17-30(31,32)28(4,5)23(41-22)15-21(34)13-11-9-8-10-12-14-24(35)36/h8,10,12,14,19-23,25,27,34,37H,1,9,11,13,15-17H2,2-7H3,(H,33,38)(H,35,36)/b10-8+,14-12+/t19-,20-,21-,22+,23-,25-,27+,29-/m1/s1.

What are the key properties of (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid?

(2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid has a molecular weight of 603.70 g/mol, XLogP of 3.72, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid is sourced from PubChem (CID 44594054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).