N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide

C54H90N6O15 — CID 25165979

About N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide

N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide (PubChem CID 25165979) has the molecular formula C54H90N6O15 and a molecular weight of 1063.34 g/mol. Its IUPAC name is N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide
• PubChem CID: 25165979
• Molecular Formula: C54H90N6O15
• Molecular Weight: 1063.34 g/mol
• Exact Mass: 1062.65
• IUPAC Name: N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(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)CCC(=O)N[C@H](CO)[C@H](OC)c3ccc(-c4cnc(N)nc4)cc3)[C@H]2O)C(C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)C1(C)O
• InChI: InChI=1S/C54H90N6O15/c1-15-40-54(10,68)46(64)33(6)60(12)27-29(2)23-52(8,67)48(31(4)44(32(5)49(66)73-40)74-42-24-53(9,70-14)47(65)34(7)72-42)75-50-43(63)39(22-30(3)71-50)59(11)21-20-41(62)58-38(28-61)45(69-13)36-18-16-35(17-19-36)37-25-56-51(55)57-26-37/h16-19,25-26,29-34,38-40,42-48,50,61,63-65,67-68H,15,20-24,27-28H2,1-14H3,(H,58,62)(H2,55,56,57)/t29-,30-,31+,32-,33-,34+,38-,39+,40-,42+,43-,44+,45-,46-,47+,48-,50+,52?,53?,54?/m1/s1
• InChIKey: BPERDVYNYAJWTC-JXCGJDCGSA-N
• XLogP: 2.57
• TPSA: 290.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.34
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide?

The IUPAC name of N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide (CID 25165979) is N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide.

What is the SMILES notation for N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide?

The canonical SMILES for N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(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)CCC(=O)N[C@H](CO)[C@H](OC)c3ccc(-c4cnc(N)nc4)cc3)[C@H]2O)C(C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)C1(C)O.

What is the InChIKey of N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide?

The InChIKey is BPERDVYNYAJWTC-JXCGJDCGSA-N. The full InChI is InChI=1S/C54H90N6O15/c1-15-40-54(10,68)46(64)33(6)60(12)27-29(2)23-52(8,67)48(31(4)44(32(5)49(66)73-40)74-42-24-53(9,70-14)47(65)34(7)72-42)75-50-43(63)39(22-30(3)71-50)59(11)21-20-41(62)58-38(28-61)45(69-13)36-18-16-35(17-19-36)37-25-56-51(55)57-26-37/h16-19,25-26,29-34,38-40,42-48,50,61,63-65,67-68H,15,20-24,27-28H2,1-14H3,(H,58,62)(H2,55,56,57)/t29-,30-,31+,32-,33-,34+,38-,39+,40-,42+,43-,44+,45-,46-,47+,48-,50+,52?,53?,54?/m1/s1.

What are the key properties of N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide?

N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide has a molecular weight of 1063.34 g/mol, XLogP of 2.57, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-hydroxy-1-methoxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,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]propanamide is sourced from PubChem (CID 25165979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).