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

C54H92N4O13 — CID 46200157

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

(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 46200157) has the molecular formula C54H92N4O13 and a molecular weight of 1005.34 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 46200157
• Molecular Formula: C54H92N4O13
• Molecular Weight: 1005.34 g/mol
• Exact Mass: 1004.67
• IUPAC Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-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)Cc3ccccc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/CN2CCN(CC)CC2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C54H92N4O13/c1-15-42-54(11,63)47(60)36(5)44(55-66-29-21-20-24-58-27-25-57(16-2)26-28-58)34(3)31-53(10,65-14)49(71-51-45(59)41(30-35(4)67-51)56(12)33-40-22-18-17-19-23-40)37(6)46(38(7)50(62)69-42)70-43-32-52(9,64-13)48(61)39(8)68-43/h17-23,34-39,41-43,45-49,51,59-61,63H,15-16,24-33H2,1-14H3/b21-20+,55-44+/t34-,35-,36+,37+,38-,39+,41+,42-,43+,45-,46+,47-,48+,49-,51+,52-,53+,54-/m1/s1
• InChIKey: GTZBMXPGAJYQTJ-GCYZXILXSA-N
• XLogP: 5.01
• TPSA: 193.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.34
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 46200157) is (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

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

The canonical SMILES for (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-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)Cc3ccccc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/CN2CCN(CC)CC2)[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)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The InChIKey is GTZBMXPGAJYQTJ-GCYZXILXSA-N. The full InChI is InChI=1S/C54H92N4O13/c1-15-42-54(11,63)47(60)36(5)44(55-66-29-21-20-24-58-27-25-57(16-2)26-28-58)34(3)31-53(10,65-14)49(71-51-45(59)41(30-35(4)67-51)56(12)33-40-22-18-17-19-23-40)37(6)46(38(7)50(62)69-42)70-43-32-52(9,64-13)48(61)39(8)68-43/h17-23,34-39,41-43,45-49,51,59-61,63H,15-16,24-33H2,1-14H3/b21-20+,55-44+/t34-,35-,36+,37+,38-,39+,41+,42-,43+,45-,46+,47-,48+,49-,51+,52-,53+,54-/m1/s1.

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

(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 1005.34 g/mol, XLogP of 5.01, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(E)-4-(4-ethylpiperazin-1-yl)but-2-enoxy]imino-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 46200157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).