(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-bromophenyl)methyl-methylamino]-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

C54H91BrN4O13 — CID 46198914

About (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-bromophenyl)methyl-methylamino]-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-[(4-bromophenyl)methyl-methylamino]-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 46198914) has the molecular formula C54H91BrN4O13 and a molecular weight of 1084.24 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-bromophenyl)methyl-methylamino]-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-[(4-bromophenyl)methyl-methylamino]-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: 46198914
• Molecular Formula: C54H91BrN4O13
• Molecular Weight: 1084.24 g/mol
• Exact Mass: 1082.58
• IUPAC Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-bromophenyl)methyl-methylamino]-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)Cc3ccc(Br)cc3)[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/C54H91BrN4O13/c1-15-42-54(11,64)47(61)35(5)44(56-67-28-18-17-23-59-26-24-58(16-2)25-27-59)33(3)30-53(10,66-14)49(72-51-45(60)41(29-34(4)68-51)57(12)32-39-19-21-40(55)22-20-39)36(6)46(37(7)50(63)70-42)71-43-31-52(9,65-13)48(62)38(8)69-43/h17-22,33-38,41-43,45-49,51,60-62,64H,15-16,23-32H2,1-14H3/b18-17+,56-44+/t33-,34-,35+,36+,37-,38+,41+,42-,43+,45-,46+,47-,48+,49-,51+,52-,53+,54-/m1/s1
• InChIKey: YLDSKJDXDFPVQW-XMXWHPCWSA-N
• XLogP: 5.77
• TPSA: 193.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.24
LogP ≤ 5	5.77
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-[(4-bromophenyl)methyl-methylamino]-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-[(4-bromophenyl)methyl-methylamino]-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 46198914) is (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-bromophenyl)methyl-methylamino]-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-[(4-bromophenyl)methyl-methylamino]-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-[(4-bromophenyl)methyl-methylamino]-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)Cc3ccc(Br)cc3)[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-[(4-bromophenyl)methyl-methylamino]-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 YLDSKJDXDFPVQW-XMXWHPCWSA-N. The full InChI is InChI=1S/C54H91BrN4O13/c1-15-42-54(11,64)47(61)35(5)44(56-67-28-18-17-23-59-26-24-58(16-2)25-27-59)33(3)30-53(10,66-14)49(72-51-45(60)41(29-34(4)68-51)57(12)32-39-19-21-40(55)22-20-39)36(6)46(37(7)50(63)70-42)71-43-31-52(9,65-13)48(62)38(8)69-43/h17-22,33-38,41-43,45-49,51,60-62,64H,15-16,23-32H2,1-14H3/b18-17+,56-44+/t33-,34-,35+,36+,37-,38+,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-[(4-bromophenyl)methyl-methylamino]-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-[(4-bromophenyl)methyl-methylamino]-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 1084.24 g/mol, XLogP of 5.77, 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-[(4-bromophenyl)methyl-methylamino]-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 46198914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).