(3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one

C36H66FNO8 — CID 145467863

About (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one

(3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one (PubChem CID 145467863) has the molecular formula C36H66FNO8 and a molecular weight of 659.92 g/mol. Its IUPAC name is (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one
• PubChem CID: 145467863
• Molecular Formula: C36H66FNO8
• Molecular Weight: 659.92 g/mol
• Exact Mass: 659.48
• IUPAC Name: (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)/C(=N/CCCCOCF)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C36H66FNO8/c1-13-28-36(11,42)31(39)24(5)30(38-16-14-15-17-44-20-37)21(2)18-34(8,9)25(6)22(3)29(23(4)33(41)46-28)27-19-35(10,43-12)32(40)26(7)45-27/h21-29,31-32,39-40,42H,13-20H2,1-12H3/b38-30-/t21-,22-,23-,24+,25-,26+,27?,28-,29+,31-,32+,35-,36-/m1/s1
• InChIKey: OBNKRNCFIRKAOR-PPRSPOMISA-N
• XLogP: 5.75
• TPSA: 127.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.92
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one (CID 145467863) is (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)/C(=N/CCCCOCF)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one?

The InChIKey is OBNKRNCFIRKAOR-PPRSPOMISA-N. The full InChI is InChI=1S/C36H66FNO8/c1-13-28-36(11,42)31(39)24(5)30(38-16-14-15-17-44-20-37)21(2)18-34(8,9)25(6)22(3)29(23(4)33(41)46-28)27-19-35(10,43-12)32(40)26(7)45-27/h21-29,31-32,39-40,42H,13-20H2,1-12H3/b38-30-/t21-,22-,23-,24+,25-,26+,27?,28-,29+,31-,32+,35-,36-/m1/s1.

What are the key properties of (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one?

(3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one has a molecular weight of 659.92 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 145467863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).