(4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one

C53H86FN3O13 — CID 11658081

About (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one

(4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one (PubChem CID 11658081) has the molecular formula C53H86FN3O13 and a molecular weight of 992.28 g/mol. Its IUPAC name is (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one.

Molecular Properties

• Compound Name: (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one
• PubChem CID: 11658081
• Molecular Formula: C53H86FN3O13
• Molecular Weight: 992.28 g/mol
• Exact Mass: 991.61
• IUPAC Name: (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)C(C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N/OCc2ccc(F)cc2)/C=C/C(C)=C/C1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC
• InChI: InChI=1S/C53H86FN3O13/c1-13-43-39(29-65-53-51(64-12)50(63-11)47(61)36(8)68-53)23-30(2)14-19-41(55-66-28-37-15-17-40(54)18-16-37)33(5)24-38(20-21-57-26-31(3)22-32(4)27-57)49(34(6)42(58)25-44(59)69-43)70-52-48(62)45(56(9)10)46(60)35(7)67-52/h14-19,23,31-36,38-39,42-43,45-53,58,60-62H,13,20-22,24-29H2,1-12H3/b19-14+,30-23+,55-41+/t31?,32?,33-,34?,35+,36+,38+,39?,42-,43-,45-,46+,47+,48+,49-,50+,51+,52-,53+/m1/s1
• InChIKey: KCECSPKTYKAMAU-GKNPOKNGSA-N
• XLogP: 5.48
• TPSA: 190.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.28
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one?

The IUPAC name of (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one (CID 11658081) is (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one.

What is the SMILES notation for (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one?

The canonical SMILES for (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one is CC[C@H]1OC(=O)C[C@@H](O)C(C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N/OCc2ccc(F)cc2)/C=C/C(C)=C/C1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC.

What is the InChIKey of (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one?

The InChIKey is KCECSPKTYKAMAU-GKNPOKNGSA-N. The full InChI is InChI=1S/C53H86FN3O13/c1-13-43-39(29-65-53-51(64-12)50(63-11)47(61)36(8)68-53)23-30(2)14-19-41(55-66-28-37-15-17-40(54)18-16-37)33(5)24-38(20-21-57-26-31(3)22-32(4)27-57)49(34(6)42(58)25-44(59)69-43)70-52-48(62)45(56(9)10)46(60)35(7)67-52/h14-19,23,31-36,38-39,42-43,45-53,58,60-62H,13,20-22,24-29H2,1-12H3/b19-14+,30-23+,55-41+/t31?,32?,33-,34?,35+,36+,38+,39?,42-,43-,45-,46+,47+,48+,49-,50+,51+,52-,53+/m1/s1.

What are the key properties of (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one?

(4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one has a molecular weight of 992.28 g/mol, XLogP of 5.48, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7R,9R,10Z,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-2-one is sourced from PubChem (CID 11658081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).