4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide

C52H94N6O14S — CID 143417921

About 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide

4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 143417921) has the molecular formula C52H94N6O14S and a molecular weight of 1059.42 g/mol. Its IUPAC name is 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 143417921
• Molecular Formula: C52H94N6O14S
• Molecular Weight: 1059.42 g/mol
• Exact Mass: 1058.65
• IUPAC Name: 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CC/C(=C/N[C@H](CO)Cc3ccc(S(=O)(=O)N(C)C)cc3)NN)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C52H94N6O14S/c1-16-42-52(10,64)46(60)35(6)58(14)29-31(2)26-50(8,63)48(33(4)45(34(5)49(62)70-42)71-44-27-51(9,67-15)47(61)36(7)69-44)72-43-25-40(23-32(3)68-43)57(13)22-21-38(55-53)28-54-39(30-59)24-37-17-19-41(20-18-37)73(65,66)56(11)12/h17-20,28,31-36,39-40,42-48,54-55,59-61,63-64H,16,21-27,29-30,53H2,1-15H3/b38-28-/t31-,32-,33+,34-,35-,36+,39+,40+,42-,43+,44+,45?,46-,47+,48-,50-,51-,52-/m1/s1
• InChIKey: JATIUJKLHIRGBZ-YBOSBKECSA-N
• XLogP: 2.44
• TPSA: 267.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.42
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide (CID 143417921) is 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide is CC[C@H]1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CC/C(=C/N[C@H](CO)Cc3ccc(S(=O)(=O)N(C)C)cc3)NN)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is JATIUJKLHIRGBZ-YBOSBKECSA-N. The full InChI is InChI=1S/C52H94N6O14S/c1-16-42-52(10,64)46(60)35(6)58(14)29-31(2)26-50(8,63)48(33(4)45(34(5)49(62)70-42)71-44-27-51(9,67-15)47(61)36(7)69-44)72-43-25-40(23-32(3)68-43)57(13)22-21-38(55-53)28-54-39(30-59)24-37-17-19-41(20-18-37)73(65,66)56(11)12/h17-20,28,31-36,39-40,42-48,54-55,59-61,63-64H,16,21-27,29-30,53H2,1-15H3/b38-28-/t31-,32-,33+,34-,35-,36+,39+,40+,42-,43+,44+,45?,46-,47+,48-,50-,51-,52-/m1/s1.

What are the key properties of 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide?

4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 1059.42 g/mol, XLogP of 2.44, 18 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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]-2-hydrazinylbut-1-enyl]amino]-3-hydroxypropyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 143417921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).