[(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

C41H64N2O11 — CID 166959177

About [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 166959177) has the molecular formula C41H64N2O11 and a molecular weight of 760.97 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 166959177
• Molecular Formula: C41H64N2O11
• Molecular Weight: 760.97 g/mol
• Exact Mass: 760.45
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(O)C[C@@H](C)CN(C)[C@@H]2C=C(C)O[C@H]2[C@]1(C)O
• InChI: InChI=1S/C41H64N2O11/c1-13-32-41(9,48)36-31(20-24(3)49-36)43(12)22-23(2)21-40(8,47)35(26(5)33(51-28(7)44)27(6)37(45)52-32)54-39-34(30(42(10)11)19-25(4)50-39)53-38(46)29-17-15-14-16-18-29/h14-18,20,23,25-27,30-36,39,47-48H,13,19,21-22H2,1-12H3/t23-,25-,26+,27-,30+,31-,32-,33+,34-,35-,36-,39+,40-,41-/m1/s1
• InChIKey: OEPICYPGYZVZOO-FNOQRNACSA-N
• XLogP: 4.33
• TPSA: 153.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.97
LogP ≤ 5	4.33
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 [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 166959177) is [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(O)C[C@@H](C)CN(C)[C@@H]2C=C(C)O[C@H]2[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The InChIKey is OEPICYPGYZVZOO-FNOQRNACSA-N. The full InChI is InChI=1S/C41H64N2O11/c1-13-32-41(9,48)36-31(20-24(3)49-36)43(12)22-23(2)21-40(8,47)35(26(5)33(51-28(7)44)27(6)37(45)52-32)54-39-34(30(42(10)11)19-25(4)50-39)53-38(46)29-17-15-14-16-18-29/h14-18,20,23,25-27,30-36,39,47-48H,13,19,21-22H2,1-12H3/t23-,25-,26+,27-,30+,31-,32-,33+,34-,35-,36-,39+,40-,41-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

[(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 760.97 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 166959177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).