tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate

C59H98N8O14 — CID 161253863

About tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate

tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate (PubChem CID 161253863) has the molecular formula C59H98N8O14 and a molecular weight of 1143.47 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate
• PubChem CID: 161253863
• Molecular Formula: C59H98N8O14
• Molecular Weight: 1143.47 g/mol
• Exact Mass: 1142.72
• IUPAC Name: tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate
• 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)CCc3cn(CCc4ccc(CN(CC5=CN=NC5)C(=O)OC(C)(C)C)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C59H98N8O14/c1-17-46-59(13,74)50(69)39(6)65(15)31-35(2)27-57(11,73)52(37(4)49(38(5)53(71)78-46)79-47-28-58(12,75-16)51(70)40(7)77-47)80-54-48(68)45(26-36(3)76-54)64(14)24-23-44-34-67(63-62-44)25-22-41-18-20-42(21-19-41)32-66(33-43-29-60-61-30-43)55(72)81-56(8,9)10/h18-21,29,34-40,45-52,54,68-70,73-74H,17,22-28,30-33H2,1-16H3/t35-,36-,37+,38-,39-,40+,45+,46-,47+,48-,49+,50-,51+,52-,54+,57-,58-,59-/m1/s1
• InChIKey: VBQBJNUXHNFFDS-UOGDKTKMSA-N
• XLogP: 5.43
• TPSA: 265.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.47
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate?

The IUPAC name of tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate (CID 161253863) is tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate?

The canonical SMILES for tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate 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)CCc3cn(CCc4ccc(CN(CC5=CN=NC5)C(=O)OC(C)(C)C)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate?

The InChIKey is VBQBJNUXHNFFDS-UOGDKTKMSA-N. The full InChI is InChI=1S/C59H98N8O14/c1-17-46-59(13,74)50(69)39(6)65(15)31-35(2)27-57(11,73)52(37(4)49(38(5)53(71)78-46)79-47-28-58(12,75-16)51(70)40(7)77-47)80-54-48(68)45(26-36(3)76-54)64(14)24-23-44-34-67(63-62-44)25-22-41-18-20-42(21-19-41)32-66(33-43-29-60-61-30-43)55(72)81-56(8,9)10/h18-21,29,34-40,45-52,54,68-70,73-74H,17,22-28,30-33H2,1-16H3/t35-,36-,37+,38-,39-,40+,45+,46-,47+,48-,49+,50-,51+,52-,54+,57-,58-,59-/m1/s1.

What are the key properties of tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate?

tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate has a molecular weight of 1143.47 g/mol, XLogP of 5.43, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]phenyl]methyl]-N-(3H-pyrazol-4-ylmethyl)carbamate is sourced from PubChem (CID 161253863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).