(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one

C56H89N3O13 — CID 46199685

About (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one (PubChem CID 46199685) has the molecular formula C56H89N3O13 and a molecular weight of 1012.34 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one
• PubChem CID: 46199685
• Molecular Formula: C56H89N3O13
• Molecular Weight: 1012.34 g/mol
• Exact Mass: 1011.64
• IUPAC Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc4ccccc4c3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/CN2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C56H89N3O13/c1-14-44-56(10,64)49(61)36(4)46(57-67-28-20-19-27-59-25-17-18-26-59)34(2)31-55(9,66-13)51(37(5)48(38(6)52(63)70-44)71-45-32-54(8,65-12)50(62)39(7)69-45)72-53-47(60)43(29-35(3)68-53)58(11)33-40-23-24-41-21-15-16-22-42(41)30-40/h15-16,19-24,30,34-39,43-45,47-51,53,60-62,64H,14,17-18,25-29,31-33H2,1-13H3/b20-19+,57-46+/t34-,35-,36+,37+,38-,39+,43+,44-,45+,47-,48+,49-,50+,51-,53+,54-,55+,56-/m1/s1
• InChIKey: IIXITPVFVHXBDH-BSALCVKISA-N
• XLogP: 6.62
• TPSA: 190.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.34
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one (CID 46199685) is (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc4ccccc4c3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/CN2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one?

The InChIKey is IIXITPVFVHXBDH-BSALCVKISA-N. The full InChI is InChI=1S/C56H89N3O13/c1-14-44-56(10,64)49(61)36(4)46(57-67-28-20-19-27-59-25-17-18-26-59)34(2)31-55(9,66-13)51(37(5)48(38(6)52(63)70-44)71-45-32-54(8,65-12)50(62)39(7)69-45)72-53-47(60)43(29-35(3)68-53)58(11)33-40-23-24-41-21-15-16-22-42(41)30-40/h15-16,19-24,30,34-39,43-45,47-51,53,60-62,64H,14,17-18,25-29,31-33H2,1-13H3/b20-19+,57-46+/t34-,35-,36+,37+,38-,39+,43+,44-,45+,47-,48+,49-,50+,51-,53+,54-,55+,56-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one?

(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one has a molecular weight of 1012.34 g/mol, XLogP of 6.62, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]imino-oxacyclotetradecan-2-one is sourced from PubChem (CID 46199685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).