[(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate

C53H90N2O16 — CID 170270348

About [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate

[(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate (PubChem CID 170270348) has the molecular formula C53H90N2O16 and a molecular weight of 1011.30 g/mol. Its IUPAC name is [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate
• PubChem CID: 170270348
• Molecular Formula: C53H90N2O16
• Molecular Weight: 1011.30 g/mol
• Exact Mass: 1010.63
• IUPAC Name: [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate
• SMILES: CC[C@@H]1O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)[C@H](C)OC(=O)[C@@H](C)OCc3ccccc3)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@](CC)(OC)[C@H]1O
• InChI: InChI=1S/C53H90N2O16/c1-17-39-45(57)53(19-3,63-16)27-41(67-39)69-42-32(6)46(51(11,61)26-30(4)28-55(15)34(8)44(56)52(12,62)40(18-2)68-47(58)33(42)7)71-50-43(38(54(13)14)25-31(5)65-50)70-49(60)36(10)66-48(59)35(9)64-29-37-23-21-20-22-24-37/h20-24,30-36,38-46,50,56-57,61-62H,17-19,25-29H2,1-16H3/t30-,31-,32+,33-,34-,35-,36+,38+,39+,40-,41+,42+,43-,44-,45+,46-,50+,51-,52-,53-/m1/s1
• InChIKey: YKWWVKVGXHUCTF-OUMFWRQWSA-N
• XLogP: 4.77
• TPSA: 221.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.30
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate?

The IUPAC name of [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate (CID 170270348) is [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate.

What is the SMILES notation for [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate?

The canonical SMILES for [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate is CC[C@@H]1O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)[C@H](C)OC(=O)[C@@H](C)OCc3ccccc3)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@](CC)(OC)[C@H]1O.

What is the InChIKey of [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate?

The InChIKey is YKWWVKVGXHUCTF-OUMFWRQWSA-N. The full InChI is InChI=1S/C53H90N2O16/c1-17-39-45(57)53(19-3,63-16)27-41(67-39)69-42-32(6)46(51(11,61)26-30(4)28-55(15)34(8)44(56)52(12,62)40(18-2)68-47(58)33(42)7)71-50-43(38(54(13)14)25-31(5)65-50)70-49(60)36(10)66-48(59)35(9)64-29-37-23-21-20-22-24-37/h20-24,30-36,38-46,50,56-57,61-62H,17-19,25-29H2,1-16H3/t30-,31-,32+,33-,34-,35-,36+,38+,39+,40-,41+,42+,43-,44-,45+,46-,50+,51-,52-,53-/m1/s1.

What are the key properties of [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate?

[(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate has a molecular weight of 1011.30 g/mol, XLogP of 4.77, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,6-diethyl-5-hydroxy-4-methoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxy-1-oxopropan-2-yl] (2R)-2-phenylmethoxypropanoate is sourced from PubChem (CID 170270348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).