[(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate

C35H63FN2O11 — CID 71066603

About [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate

[(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate (PubChem CID 71066603) has the molecular formula C35H63FN2O11 and a molecular weight of 706.89 g/mol. Its IUPAC name is [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate
• PubChem CID: 71066603
• Molecular Formula: C35H63FN2O11
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.44
• IUPAC Name: [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](F)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](CNCCOC)[C@]1(C)OC(N)=O
• InChI: InChI=1S/C35H63FN2O11/c1-13-25-35(9,49-32(37)42)24(18-38-14-15-43-10)20(3)27(39)19(2)16-33(7,44-11)29(36)21(4)28(22(5)31(41)47-25)48-26-17-34(8,45-12)30(40)23(6)46-26/h19-26,28-30,38,40H,13-18H2,1-12H3,(H2,37,42)/t19-,20-,21+,22-,23+,24-,25-,26+,28+,29-,30+,33-,34-,35+/m1/s1
• InChIKey: HMBRIZQYLCPVBA-OOZRUMNCSA-N
• XLogP: 3.56
• TPSA: 174.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate?

The IUPAC name of [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate (CID 71066603) is [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate.

What is the SMILES notation for [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate?

The canonical SMILES for [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](F)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](CNCCOC)[C@]1(C)OC(N)=O.

What is the InChIKey of [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate?

The InChIKey is HMBRIZQYLCPVBA-OOZRUMNCSA-N. The full InChI is InChI=1S/C35H63FN2O11/c1-13-25-35(9,49-32(37)42)24(18-38-14-15-43-10)20(3)27(39)19(2)16-33(7,44-11)29(36)21(4)28(22(5)31(41)47-25)48-26-17-34(8,45-12)30(40)23(6)46-26/h19-26,28-30,38,40H,13-18H2,1-12H3,(H2,37,42)/t19-,20-,21+,22-,23+,24-,25-,26+,28+,29-,30+,33-,34-,35+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate?

[(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate has a molecular weight of 706.89 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,7R,9R,10R,11S,12R,13R)-2-ethyl-10-fluoro-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-4-[(2-methoxyethylamino)methyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-3-yl] carbamate is sourced from PubChem (CID 71066603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).