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

C42H60N2O10 — CID 164611609

IUPAC[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate
SMILESCO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccccc2)[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)c1ccccc1
InChIInChI=1S/C42H60N2O10/c1-26-24-42(6,49-10)37(54-41-36(33(43(7)8)23-28(3)51-41)53-40(48)32-19-15-12-16-20-32)29(4)34(45)30(5)38(46)50-22-21-44(9)25-27(2)35(26)52-39(47)31-17-13-11-14-18-31/h11-20,26-30,33,35-37,41H,21-25H2,1-10H3/t26-,27-,28-,29+,30-,33+,35+,36-,37-,41+,42-/m1/s1
InChIKeyJNXPQCOXZZIISZ-AHGLXOODSA-N
MW752.95 g/mol
LogP5.29
Rot. Bonds8

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

[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate (PubChem CID 164611609) has the molecular formula C42H60N2O10 and a molecular weight of 752.95 g/mol. Its IUPAC name is [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate.

Molecular Properties

Compound Name[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate
PubChem CID164611609
Molecular FormulaC42H60N2O10
Molecular Weight752.95 g/mol
Exact Mass752.42
IUPAC Name[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate
SMILESCO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccccc2)[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)c1ccccc1
InChIInChI=1S/C42H60N2O10/c1-26-24-42(6,49-10)37(54-41-36(33(43(7)8)23-28(3)51-41)53-40(48)32-19-15-12-16-20-32)29(4)34(45)30(5)38(46)50-22-21-44(9)25-27(2)35(26)52-39(47)31-17-13-11-14-18-31/h11-20,26-30,33,35-37,41H,21-25H2,1-10H3/t26-,27-,28-,29+,30-,33+,35+,36-,37-,41+,42-/m1/s1
InChIKeyJNXPQCOXZZIISZ-AHGLXOODSA-N
XLogP5.29
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 55.29
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)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate?
The IUPAC name of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate (CID 164611609) is [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate.
What is the SMILES notation for [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate?
The canonical SMILES for [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate is CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccccc2)[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)c1ccccc1.
What is the InChIKey of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate?
The InChIKey is JNXPQCOXZZIISZ-AHGLXOODSA-N. The full InChI is InChI=1S/C42H60N2O10/c1-26-24-42(6,49-10)37(54-41-36(33(43(7)8)23-28(3)51-41)53-40(48)32-19-15-12-16-20-32)29(4)34(45)30(5)38(46)50-22-21-44(9)25-27(2)35(26)52-39(47)31-17-13-11-14-18-31/h11-20,26-30,33,35-37,41H,21-25H2,1-10H3/t26-,27-,28-,29+,30-,33+,35+,36-,37-,41+,42-/m1/s1.
What are the key properties of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate?
[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate has a molecular weight of 752.95 g/mol, XLogP of 5.29, 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)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate is sourced from PubChem (CID 164611609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).