[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate

C59H94FN5O16 — CID 71571244

About [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate

[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 71571244) has the molecular formula C59H94FN5O16 and a molecular weight of 1148.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 71571244
• Molecular Formula: C59H94FN5O16
• Molecular Weight: 1148.42 g/mol
• Exact Mass: 1147.67
• IUPAC Name: [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(F)cc2)[C@]1(C)O
• InChI: InChI=1S/C59H94FN5O16/c1-16-45-59(10,72)50(80-56(70)63-32-40-19-23-42(60)24-20-40)38(6)65(13)33-34(2)30-57(8,71)49(79-54-47(66)44(64(11)12)29-35(3)75-54)36(4)48(37(5)53(68)77-45)78-46-31-58(9,74-15)51(39(7)76-46)81-55(69)62-28-18-17-27-61-52(67)41-21-25-43(73-14)26-22-41/h19-26,34-39,44-51,54,66,71-72H,16-18,27-33H2,1-15H3,(H,61,67)(H,62,69)(H,63,70)/t34-,35-,36+,37-,38-,39+,44+,45-,46+,47-,48+,49-,50-,51+,54+,57-,58-,59-/m1/s1
• InChIKey: WYNVYHRALUJHFL-UABQLZRTSA-N
• XLogP: 5.93
• TPSA: 254.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.42
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate (CID 71571244) is [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(F)cc2)[C@]1(C)O.

What is the InChIKey of [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is WYNVYHRALUJHFL-UABQLZRTSA-N. The full InChI is InChI=1S/C59H94FN5O16/c1-16-45-59(10,72)50(80-56(70)63-32-40-19-23-42(60)24-20-40)38(6)65(13)33-34(2)30-57(8,71)49(79-54-47(66)44(64(11)12)29-35(3)75-54)36(4)48(37(5)53(68)77-45)78-46-31-58(9,74-15)51(39(7)76-46)81-55(69)62-28-18-17-27-61-52(67)41-21-25-43(73-14)26-22-41/h19-26,34-39,44-51,54,66,71-72H,16-18,27-33H2,1-15H3,(H,61,67)(H,62,69)(H,63,70)/t34-,35-,36+,37-,38-,39+,44+,45-,46+,47-,48+,49-,50-,51+,54+,57-,58-,59-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate?

[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 1148.42 g/mol, XLogP of 5.93, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[4-[(4-methoxybenzoyl)amino]butylcarbamoyloxy]-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 71571244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).