1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea

C53H91N5O14 — CID 162467281

About 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea

1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea (PubChem CID 162467281) has the molecular formula C53H91N5O14 and a molecular weight of 1022.33 g/mol. Its IUPAC name is 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea
• PubChem CID: 162467281
• Molecular Formula: C53H91N5O14
• Molecular Weight: 1022.33 g/mol
• Exact Mass: 1021.66
• IUPAC Name: 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CNCC3CCN(C(C)=O)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N(C)c3ccccc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C53H91N5O14/c1-15-41-52(11,65)45(61)35(6)55-28-31(2)26-50(9,64)46(72-48-43(60)40(25-32(3)68-48)57(13)49(63)56(12)39-19-17-16-18-20-39)33(4)44(34(5)47(62)70-41)71-42-27-51(10,67-14)53(66,36(7)69-42)30-54-29-38-21-23-58(24-22-38)37(8)59/h16-20,31-36,38,40-46,48,54-55,60-61,64-66H,15,21-30H2,1-14H3/t31-,32-,33+,34-,35-,36+,40+,41-,42+,43-,44+,45-,46-,48+,50-,51-,52-,53+/m1/s1
• InChIKey: RRJBDXFFVYRAHQ-KWEQIAGZSA-N
• XLogP: 3.40
• TPSA: 241.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.33
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

The IUPAC name of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea (CID 162467281) is 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea.

What is the SMILES notation for 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

The canonical SMILES for 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CNCC3CCN(C(C)=O)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N(C)c3ccccc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

The InChIKey is RRJBDXFFVYRAHQ-KWEQIAGZSA-N. The full InChI is InChI=1S/C53H91N5O14/c1-15-41-52(11,65)45(61)35(6)55-28-31(2)26-50(9,64)46(72-48-43(60)40(25-32(3)68-48)57(13)49(63)56(12)39-19-17-16-18-20-39)33(4)44(34(5)47(62)70-41)71-42-27-51(10,67-14)53(66,36(7)69-42)30-54-29-38-21-23-58(24-22-38)37(8)59/h16-20,31-36,38,40-46,48,54-55,60-61,64-66H,15,21-30H2,1-14H3/t31-,32-,33+,34-,35-,36+,40+,41-,42+,43-,44+,45-,46-,48+,50-,51-,52-,53+/m1/s1.

What are the key properties of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea has a molecular weight of 1022.33 g/mol, XLogP of 3.40, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea is sourced from PubChem (CID 162467281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).