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

C44H58F6N2O10 — CID 164618469

IUPAC[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate
SMILESCO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[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)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C44H58F6N2O10/c1-24-22-42(6,57-10)37(62-41-36(33(51(7)8)19-26(3)59-41)61-40(56)30-14-12-16-32(21-30)44(48,49)50)27(4)34(53)28(5)38(54)58-18-17-52(9)23-25(2)35(24)60-39(55)29-13-11-15-31(20-29)43(45,46)47/h11-16,20-21,24-28,33,35-37,41H,17-19,22-23H2,1-10H3/t24-,25-,26-,27+,28-,33+,35+,36-,37-,41+,42-/m1/s1
InChIKeyOMPAMVBZDZZYDY-MGGMONAPSA-N
MW888.94 g/mol
LogP7.32
Rot. Bonds8

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

[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate (PubChem CID 164618469) has the molecular formula C44H58F6N2O10 and a molecular weight of 888.94 g/mol. Its IUPAC name is [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate
PubChem CID164618469
Molecular FormulaC44H58F6N2O10
Molecular Weight888.94 g/mol
Exact Mass888.40
IUPAC Name[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate
SMILESCO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[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)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C44H58F6N2O10/c1-24-22-42(6,57-10)37(62-41-36(33(51(7)8)19-26(3)59-41)61-40(56)30-14-12-16-32(21-30)44(48,49)50)27(4)34(53)28(5)38(54)58-18-17-52(9)23-25(2)35(24)60-39(55)29-13-11-15-31(20-29)43(45,46)47/h11-16,20-21,24-28,33,35-37,41H,17-19,22-23H2,1-10H3/t24-,25-,26-,27+,28-,33+,35+,36-,37-,41+,42-/m1/s1
InChIKeyOMPAMVBZDZZYDY-MGGMONAPSA-N
XLogP7.32
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.94
LogP ≤ 57.32
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-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)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)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate (CID 164618469) is [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate is CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[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)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is OMPAMVBZDZZYDY-MGGMONAPSA-N. The full InChI is InChI=1S/C44H58F6N2O10/c1-24-22-42(6,57-10)37(62-41-36(33(51(7)8)19-26(3)59-41)61-40(56)30-14-12-16-32(21-30)44(48,49)50)27(4)34(53)28(5)38(54)58-18-17-52(9)23-25(2)35(24)60-39(55)29-13-11-15-31(20-29)43(45,46)47/h11-16,20-21,24-28,33,35-37,41H,17-19,22-23H2,1-10H3/t24-,25-,26-,27+,28-,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)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate?
[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 888.94 g/mol, XLogP of 7.32, 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-[3-(trifluoromethyl)benzoyl]oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 164618469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).