[(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate

C56H90N6O14 — CID 162467197

About [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate

[(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate (PubChem CID 162467197) has the molecular formula C56H90N6O14 and a molecular weight of 1071.36 g/mol. Its IUPAC name is [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate
• PubChem CID: 162467197
• Molecular Formula: C56H90N6O14
• Molecular Weight: 1071.36 g/mol
• Exact Mass: 1070.65
• IUPAC Name: [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN3CCN(C)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)Nc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C56H90N6O14/c1-14-43-55(10,68)47(63)38(6)57-32-34(2)30-53(8,67)48(36(4)45(37(5)49(64)73-43)74-44-31-54(9,70-13)56(69,39(7)72-44)33-62-27-25-60(11)26-28-62)76-50-46(75-52(66)59-41-23-19-16-20-24-41)42(29-35(3)71-50)61(12)51(65)58-40-21-17-15-18-22-40/h15-24,34-39,42-48,50,57,63,67-69H,14,25-33H2,1-13H3,(H,58,65)(H,59,66)/t34-,35-,36+,37-,38-,39+,42+,43-,44+,45+,46-,47-,48-,50+,53-,54-,55-,56+/m1/s1
• InChIKey: IVWHXEQFUDEACL-KFLOLWAFSA-N
• XLogP: 5.03
• TPSA: 242.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1071.36
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate?

The IUPAC name of [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate (CID 162467197) is [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate.

What is the SMILES notation for [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate?

The canonical SMILES for [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN3CCN(C)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)Nc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate?

The InChIKey is IVWHXEQFUDEACL-KFLOLWAFSA-N. The full InChI is InChI=1S/C56H90N6O14/c1-14-43-55(10,68)47(63)38(6)57-32-34(2)30-53(8,67)48(36(4)45(37(5)49(64)73-43)74-44-31-54(9,70-13)56(69,39(7)72-44)33-62-27-25-60(11)26-28-62)76-50-46(75-52(66)59-41-23-19-16-20-24-41)42(29-35(3)71-50)61(12)51(65)58-40-21-17-15-18-22-40/h15-24,34-39,42-48,50,57,63,67-69H,14,25-33H2,1-13H3,(H,58,65)(H,59,66)/t34-,35-,36+,37-,38-,39+,42+,43-,44+,45+,46-,47-,48-,50+,53-,54-,55-,56+/m1/s1.

What are the key properties of [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate?

[(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate has a molecular weight of 1071.36 g/mol, XLogP of 5.03, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-4-[methyl(phenylcarbamoyl)amino]oxan-3-yl] N-phenylcarbamate is sourced from PubChem (CID 162467197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).