[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate

C38H56F2N2O12 — CID 23351309

About [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate

[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 23351309) has the molecular formula C38H56F2N2O12 and a molecular weight of 770.86 g/mol. Its IUPAC name is [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

• Compound Name: [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate
• PubChem CID: 23351309
• Molecular Formula: C38H56F2N2O12
• Molecular Weight: 770.86 g/mol
• Exact Mass: 770.38
• IUPAC Name: [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccc(F)cc2F)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@]12C
• InChI: InChI=1S/C38H56F2N2O12/c1-12-27-38(8)32(53-36(47)54-38)20(4)28(43)18(2)17-37(7,48-11)31(52-34-29(44)26(42(9)10)15-19(3)49-34)21(5)30(22(6)33(45)50-27)51-35(46)41-25-14-13-23(39)16-24(25)40/h13-14,16,18-22,26-27,29-32,34,44H,12,15,17H2,1-11H3,(H,41,46)/t18-,19-,20+,21+,22-,26+,27-,29-,30+,31-,32+,34+,37-,38-/m1/s1
• InChIKey: WOJAZAPBLVNFPY-WSOHTXRDSA-N
• XLogP: 5.23
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.86
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate?

The IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate (CID 23351309) is [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate.

What is the SMILES notation for [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate?

The canonical SMILES for [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccc(F)cc2F)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@]12C.

What is the InChIKey of [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate?

The InChIKey is WOJAZAPBLVNFPY-WSOHTXRDSA-N. The full InChI is InChI=1S/C38H56F2N2O12/c1-12-27-38(8)32(53-36(47)54-38)20(4)28(43)18(2)17-37(7,48-11)31(52-34-29(44)26(42(9)10)15-19(3)49-34)21(5)30(22(6)33(45)50-27)51-35(46)41-25-14-13-23(39)16-24(25)40/h13-14,16,18-22,26-27,29-32,34,44H,12,15,17H2,1-11H3,(H,41,46)/t18-,19-,20+,21+,22-,26+,27-,29-,30+,31-,32+,34+,37-,38-/m1/s1.

What are the key properties of [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate?

[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 770.86 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 23351309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).