[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate

C44H64N2O10 — CID 164614427

IUPAC[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate
SMILESCO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccc(C)cc2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C44H64N2O10/c1-26-13-17-33(18-14-26)41(49)54-37-28(3)24-44(8,51-12)39(31(6)36(47)32(7)40(48)52-22-21-46(11)25-29(37)4)56-43-38(35(45(9)10)23-30(5)53-43)55-42(50)34-19-15-27(2)16-20-34/h13-20,28-32,35,37-39,43H,21-25H2,1-12H3/t28-,29-,30-,31+,32-,35+,37+,38-,39-,43+,44-/m1/s1
InChIKeyBWEKLXRLBMNOQE-HOIZURGESA-N
MW781.00 g/mol
LogP5.90
Rot. Bonds8

About [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate

[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate (PubChem CID 164614427) has the molecular formula C44H64N2O10 and a molecular weight of 781.00 g/mol. Its IUPAC name is [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate
PubChem CID164614427
Molecular FormulaC44H64N2O10
Molecular Weight781.00 g/mol
Exact Mass780.46
IUPAC Name[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate
SMILESCO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccc(C)cc2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C44H64N2O10/c1-26-13-17-33(18-14-26)41(49)54-37-28(3)24-44(8,51-12)39(31(6)36(47)32(7)40(48)52-22-21-46(11)25-29(37)4)56-43-38(35(45(9)10)23-30(5)53-43)55-42(50)34-19-15-27(2)16-20-34/h13-20,28-32,35,37-39,43H,21-25H2,1-12H3/t28-,29-,30-,31+,32-,35+,37+,38-,39-,43+,44-/m1/s1
InChIKeyBWEKLXRLBMNOQE-HOIZURGESA-N
XLogP5.90
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate?
The IUPAC name of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate (CID 164614427) is [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate.
What is the SMILES notation for [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate?
The canonical SMILES for [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate is CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccc(C)cc2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate?
The InChIKey is BWEKLXRLBMNOQE-HOIZURGESA-N. The full InChI is InChI=1S/C44H64N2O10/c1-26-13-17-33(18-14-26)41(49)54-37-28(3)24-44(8,51-12)39(31(6)36(47)32(7)40(48)52-22-21-46(11)25-29(37)4)56-43-38(35(45(9)10)23-30(5)53-43)55-42(50)34-19-15-27(2)16-20-34/h13-20,28-32,35,37-39,43H,21-25H2,1-12H3/t28-,29-,30-,31+,32-,35+,37+,38-,39-,43+,44-/m1/s1.
What are the key properties of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate?
[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate has a molecular weight of 781.00 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate is sourced from PubChem (CID 164614427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).