1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea

C47H81FN4O15S — CID 10440996

About 1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea

1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea (PubChem CID 10440996) has the molecular formula C47H81FN4O15S and a molecular weight of 993.24 g/mol. Its IUPAC name is 1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea
• PubChem CID: 10440996
• Molecular Formula: C47H81FN4O15S
• Molecular Weight: 993.24 g/mol
• Exact Mass: 992.54
• IUPAC Name: 1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea
• SMILES: CC[C@H]1OC(=O)[C@@H](C)[C@@H](OC2C[C@](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)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C47H81FN4O15S/c1-14-35-47(10,59)39(54)30(6)52(21-15-20-49-44(57)50-68(60,61)33-18-16-32(48)17-19-33)25-26(2)23-45(8,58)41(67-43-37(53)34(51(11)12)22-27(3)63-43)28(4)38(29(5)42(56)65-35)66-36-24-46(9,62-13)40(55)31(7)64-36/h16-19,26-31,34-41,43,53-55,58-59H,14-15,20-25H2,1-13H3,(H2,49,50,57)/t26-,27+,28-,29+,30-,31-,34+,35-,36?,37+,38+,39-,40-,41-,43-,45-,46+,47-/m1/s1
• InChIKey: BCJHHFOXSLFSQP-QYKKKCPXSA-N
• XLogP: 2.49
• TPSA: 255.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.24
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea (CID 10440996) is 1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea.

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

The canonical SMILES for 1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea is CC[C@H]1OC(=O)[C@@H](C)[C@@H](OC2C[C@](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)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is BCJHHFOXSLFSQP-QYKKKCPXSA-N. The full InChI is InChI=1S/C47H81FN4O15S/c1-14-35-47(10,59)39(54)30(6)52(21-15-20-49-44(57)50-68(60,61)33-18-16-32(48)17-19-33)25-26(2)23-45(8,58)41(67-43-37(53)34(51(11)12)22-27(3)63-43)28(4)38(29(5)42(56)65-35)66-36-24-46(9,62-13)40(55)31(7)64-36/h16-19,26-31,34-41,43,53-55,58-59H,14-15,20-25H2,1-13H3,(H2,49,50,57)/t26-,27+,28-,29+,30-,31-,34+,35-,36?,37+,38+,39-,40-,41-,43-,45-,46+,47-/m1/s1.

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

1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea has a molecular weight of 993.24 g/mol, XLogP of 2.49, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea is sourced from PubChem (CID 10440996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).