[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium

C50H87N4O11+ — CID 143417926

About [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium

[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium (PubChem CID 143417926) has the molecular formula C50H87N4O11+ and a molecular weight of 920.26 g/mol. Its IUPAC name is [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium.

Molecular Properties

• Compound Name: [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium
• PubChem CID: 143417926
• Molecular Formula: C50H87N4O11+
• Molecular Weight: 920.26 g/mol
• Exact Mass: 919.64
• IUPAC Name: [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium
• SMILES: C=C1O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3C[C@@H](N(C)CC/C([NH3+])=C/N[C@H](CO)Cc4ccc(C)cc4)C[C@@H](C)O3)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@H](C)[C@H]1O
• InChI: InChI=1S/C50H86N4O11/c1-14-41-50(11,60)46(57)35(8)54(13)27-30(3)25-49(10,59)47(33(6)45(34(7)48(58)63-41)64-42-21-31(4)44(56)36(9)62-42)65-43-24-40(22-32(5)61-43)53(12)20-19-38(51)26-52-39(28-55)23-37-17-15-29(2)16-18-37/h15-18,26,30-35,39-47,52,55-57,59-60H,9,14,19-25,27-28,51H2,1-8,10-13H3/p+1/b38-26-/t30-,31+,32-,33+,34-,35-,39+,40+,41-,42+,43+,44-,45+,46-,47-,49-,50-/m1/s1
• InChIKey: ZQJPMSWJTWEMDU-RYPKTPGZSA-O
• XLogP: 3.63
• TPSA: 210.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.26
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium?

The IUPAC name of [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium (CID 143417926) is [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium.

What is the SMILES notation for [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium?

The canonical SMILES for [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium is C=C1O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3C[C@@H](N(C)CC/C([NH3+])=C/N[C@H](CO)Cc4ccc(C)cc4)C[C@@H](C)O3)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@H](C)[C@H]1O.

What is the InChIKey of [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium?

The InChIKey is ZQJPMSWJTWEMDU-RYPKTPGZSA-O. The full InChI is InChI=1S/C50H86N4O11/c1-14-41-50(11,60)46(57)35(8)54(13)27-30(3)25-49(10,59)47(33(6)45(34(7)48(58)63-41)64-42-21-31(4)44(56)36(9)62-42)65-43-24-40(22-32(5)61-43)53(12)20-19-38(51)26-52-39(28-55)23-37-17-15-29(2)16-18-37/h15-18,26,30-35,39-47,52,55-57,59-60H,9,14,19-25,27-28,51H2,1-8,10-13H3/p+1/b38-26-/t30-,31+,32-,33+,34-,35-,39+,40+,41-,42+,43+,44-,45+,46-,47-,49-,50-/m1/s1.

What are the key properties of [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium?

[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium has a molecular weight of 920.26 g/mol, XLogP of 3.63, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R)-5-hydroxy-4-methyl-6-methylideneoxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-1-[[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]but-1-en-2-yl]azanium is sourced from PubChem (CID 143417926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).