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

C41H64FNO11 — CID 11411684

About [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-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)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate (PubChem CID 11411684) has the molecular formula C41H64FNO11 and a molecular weight of 765.96 g/mol. Its IUPAC name is [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-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)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate
• PubChem CID: 11411684
• Molecular Formula: C41H64FNO11
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.45
• IUPAC Name: [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-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)C3CC3)[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/C41H64FNO11/c1-12-31-41(8,48)36(46)24(4)33(45)22(2)21-40(7,50-11)37(54-39-35(49-10)30(19-23(3)51-39)43(9)29-17-18-29)25(5)34(26(6)38(47)52-31)53-32(44)20-27-13-15-28(42)16-14-27/h13-16,22-26,29-31,34-37,39,46,48H,12,17-21H2,1-11H3/t22-,23+,24-,25+,26-,30-,31-,34+,35+,36-,37-,39?,40-,41-/m1/s1
• InChIKey: FXFAAOSNYFVVAQ-MCSODOOOSA-N
• XLogP: 4.63
• TPSA: 150.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-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)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate (CID 11411684) is [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-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)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-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)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-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)C3CC3)[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)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate?

The InChIKey is FXFAAOSNYFVVAQ-MCSODOOOSA-N. The full InChI is InChI=1S/C41H64FNO11/c1-12-31-41(8,48)36(46)24(4)33(45)22(2)21-40(7,50-11)37(54-39-35(49-10)30(19-23(3)51-39)43(9)29-17-18-29)25(5)34(26(6)38(47)52-31)53-32(44)20-27-13-15-28(42)16-14-27/h13-16,22-26,29-31,34-37,39,46,48H,12,17-21H2,1-11H3/t22-,23+,24-,25+,26-,30-,31-,34+,35+,36-,37-,39?,40-,41-/m1/s1.

What are the key properties of [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-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)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate has a molecular weight of 765.96 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(3S,4R,6S)-4-[cyclopropyl(methyl)amino]-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 11411684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).