[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate

C45H65FN2O13 — CID 11205205

About [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate

[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate (PubChem CID 11205205) has the molecular formula C45H65FN2O13 and a molecular weight of 861.01 g/mol. Its IUPAC name is [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate
• PubChem CID: 11205205
• Molecular Formula: C45H65FN2O13
• Molecular Weight: 861.01 g/mol
• Exact Mass: 860.45
• IUPAC Name: [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(F)cc2)[C@H](C)[C@@H](OC2O[C@@H](C)C[C@@H](N(C)Cc3ccc([N+](=O)[O-])cc3)[C@@H]2OC)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H65FN2O13/c1-12-35-45(8,53)40(51)27(4)37(50)25(2)23-44(7,57-11)41(28(5)38(29(6)42(52)59-35)60-36(49)22-30-13-17-32(46)18-14-30)61-43-39(56-10)34(21-26(3)58-43)47(9)24-31-15-19-33(20-16-31)48(54)55/h13-20,25-29,34-35,38-41,43,51,53H,12,21-24H2,1-11H3/t25-,26+,27-,28+,29-,34-,35-,38+,39+,40-,41-,43?,44-,45-/m1/s1
• InChIKey: WVJJLXRAOYAKSW-JNMRODQXSA-N
• XLogP: 5.58
• TPSA: 193.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.01
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate?

The IUPAC name of [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate (CID 11205205) is [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate.

What is the SMILES notation for [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate?

The canonical SMILES for [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(F)cc2)[C@H](C)[C@@H](OC2O[C@@H](C)C[C@@H](N(C)Cc3ccc([N+](=O)[O-])cc3)[C@@H]2OC)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate?

The InChIKey is WVJJLXRAOYAKSW-JNMRODQXSA-N. The full InChI is InChI=1S/C45H65FN2O13/c1-12-35-45(8,53)40(51)27(4)37(50)25(2)23-44(7,57-11)41(28(5)38(29(6)42(52)59-35)60-36(49)22-30-13-17-32(46)18-14-30)61-43-39(56-10)34(21-26(3)58-43)47(9)24-31-15-19-33(20-16-31)48(54)55/h13-20,25-29,34-35,38-41,43,51,53H,12,21-24H2,1-11H3/t25-,26+,27-,28+,29-,34-,35-,38+,39+,40-,41-,43?,44-,45-/m1/s1.

What are the key properties of [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate?

[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate has a molecular weight of 861.01 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl-[(4-nitrophenyl)methyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 11205205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).