(2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one

C47H76F3N5O12 — CID 155521951

IUPAC(2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one
SMILESCO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2cn(-c3cccc(C(F)(F)F)c3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C47H76F3N5O12/c1-26-19-46(8,61-13)42(67-44-39(57)36(53(9)10)17-28(3)63-44)29(4)40(66-37-20-45(7,60-12)41(58)31(6)64-37)30(5)43(59)65-35(23-54(11)21-27(2)38(26)56)25-62-24-33-22-55(52-51-33)34-16-14-15-32(18-34)47(48,49)50/h14-16,18,22,26-31,35-42,44,56-58H,17,19-21,23-25H2,1-13H3/t26-,27-,28-,29+,30-,31+,35-,36+,37+,38+,39-,40+,41+,42-,44+,45-,46-/m1/s1
InChIKeyFCHALUORPCBLOR-BNXRQLTHSA-N
MW960.14 g/mol
LogP4.46
Rot. Bonds12

About (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one

(2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one (PubChem CID 155521951) has the molecular formula C47H76F3N5O12 and a molecular weight of 960.14 g/mol. Its IUPAC name is (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one
PubChem CID155521951
Molecular FormulaC47H76F3N5O12
Molecular Weight960.14 g/mol
Exact Mass959.54
IUPAC Name(2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one
SMILESCO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2cn(-c3cccc(C(F)(F)F)c3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C47H76F3N5O12/c1-26-19-46(8,61-13)42(67-44-39(57)36(53(9)10)17-28(3)63-44)29(4)40(66-37-20-45(7,60-12)41(58)31(6)64-37)30(5)43(59)65-35(23-54(11)21-27(2)38(26)56)25-62-24-33-22-55(52-51-33)34-16-14-15-32(18-34)47(48,49)50/h14-16,18,22,26-31,35-42,44,56-58H,17,19-21,23-25H2,1-13H3/t26-,27-,28-,29+,30-,31+,35-,36+,37+,38+,39-,40+,41+,42-,44+,45-,46-/m1/s1
InChIKeyFCHALUORPCBLOR-BNXRQLTHSA-N
XLogP4.46
TPSA188.79 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.14
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one?
The IUPAC name of (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one (CID 155521951) is (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one?
The canonical SMILES for (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one is CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2cn(-c3cccc(C(F)(F)F)c3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.
What is the InChIKey of (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one?
The InChIKey is FCHALUORPCBLOR-BNXRQLTHSA-N. The full InChI is InChI=1S/C47H76F3N5O12/c1-26-19-46(8,61-13)42(67-44-39(57)36(53(9)10)17-28(3)63-44)29(4)40(66-37-20-45(7,60-12)41(58)31(6)64-37)30(5)43(59)65-35(23-54(11)21-27(2)38(26)56)25-62-24-33-22-55(52-51-33)34-16-14-15-32(18-34)47(48,49)50/h14-16,18,22,26-31,35-42,44,56-58H,17,19-21,23-25H2,1-13H3/t26-,27-,28-,29+,30-,31+,35-,36+,37+,38+,39-,40+,41+,42-,44+,45-,46-/m1/s1.
What are the key properties of (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one?
(2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one has a molecular weight of 960.14 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one is sourced from PubChem (CID 155521951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).