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

C44H64N2O12 — CID 164619806

IUPAC[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)c3ccc(OC)cc3)[C@](C)(OC)C[C@H]2C)cc1
InChIInChI=1S/C44H64N2O12/c1-26-24-44(6,53-12)39(58-43-38(35(45(7)8)23-28(3)55-43)57-42(50)32-15-19-34(52-11)20-16-32)29(4)36(47)30(5)40(48)54-22-21-46(9)25-27(2)37(26)56-41(49)31-13-17-33(51-10)18-14-31/h13-20,26-30,35,37-39,43H,21-25H2,1-12H3/t26-,27-,28-,29+,30-,35+,37+,38-,39-,43+,44-/m1/s1
InChIKeyBSDQBEVZECFVTO-WIOOSHRGSA-N
MW813.00 g/mol
LogP5.30
Rot. Bonds10

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

[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate (PubChem CID 164619806) has the molecular formula C44H64N2O12 and a molecular weight of 813.00 g/mol. Its IUPAC name is [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate
PubChem CID164619806
Molecular FormulaC44H64N2O12
Molecular Weight813.00 g/mol
Exact Mass812.45
IUPAC Name[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)c3ccc(OC)cc3)[C@](C)(OC)C[C@H]2C)cc1
InChIInChI=1S/C44H64N2O12/c1-26-24-44(6,53-12)39(58-43-38(35(45(7)8)23-28(3)55-43)57-42(50)32-15-19-34(52-11)20-16-32)29(4)36(47)30(5)40(48)54-22-21-46(9)25-27(2)37(26)56-41(49)31-13-17-33(51-10)18-14-31/h13-20,26-30,35,37-39,43H,21-25H2,1-12H3/t26-,27-,28-,29+,30-,35+,37+,38-,39-,43+,44-/m1/s1
InChIKeyBSDQBEVZECFVTO-WIOOSHRGSA-N
XLogP5.30
TPSA148.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.00
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate 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)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate?
The IUPAC name of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate (CID 164619806) is [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate.
What is the SMILES notation for [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate?
The canonical SMILES for [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H]2[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)c3ccc(OC)cc3)[C@](C)(OC)C[C@H]2C)cc1.
What is the InChIKey of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate?
The InChIKey is BSDQBEVZECFVTO-WIOOSHRGSA-N. The full InChI is InChI=1S/C44H64N2O12/c1-26-24-44(6,53-12)39(58-43-38(35(45(7)8)23-28(3)55-43)57-42(50)32-15-19-34(52-11)20-16-32)29(4)36(47)30(5)40(48)54-22-21-46(9)25-27(2)37(26)56-41(49)31-13-17-33(51-10)18-14-31/h13-20,26-30,35,37-39,43H,21-25H2,1-12H3/t26-,27-,28-,29+,30-,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)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate?
[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate has a molecular weight of 813.00 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 14 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)-3-(4-methoxybenzoyl)oxy-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 164619806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).