(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

C91H119N7O28 — CID 16717184

IUPAC(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
SMILESO[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@@H](O)[C@@H](O[C@H]6[C@@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CNCc1ccccc1)O2)O[C@@H]8CNCc1ccccc1)O[C@@H]7CNCc1ccccc1)O[C@@H]6CNCc1ccccc1)O[C@@H]5CNCc1ccccc1)O[C@@H]4CNCc1ccccc1)O[C@@H]3CNCc1ccccc1
InChIInChI=1S/C91H119N7O28/c99-64-71(106)85-113-57(43-92-36-50-22-8-1-9-23-50)78(64)120-86-72(107)65(100)80(59(114-86)45-94-38-52-26-12-3-13-27-52)122-88-74(109)67(102)82(61(116-88)47-96-40-54-30-16-5-17-31-54)124-90-76(111)69(104)84(63(118-90)49-98-42-56-34-20-7-21-35-56)126-91-77(112)70(105)83(62(119-91)48-97-41-55-32-18-6-19-33-55)125-89-75(110)68(103)81(60(117-89)46-95-39-53-28-14-4-15-29-53)123-87-73(108)66(101)79(121-85)58(115-87)44-93-37-51-24-10-2-11-25-51/h1-35,57-112H,36-49H2/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m1/s1
InChIKeyNLYMSOCZRZKKRF-ZQYCZRJPSA-N
MW1758.97 g/mol
LogP-2.65
Rot. Bonds28

About (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (PubChem CID 16717184) has the molecular formula C91H119N7O28 and a molecular weight of 1758.97 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol.

Molecular Properties

Compound Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
PubChem CID16717184
Molecular FormulaC91H119N7O28
Molecular Weight1758.97 g/mol
Exact Mass1757.81
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
SMILESO[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@@H](O)[C@@H](O[C@H]6[C@@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CNCc1ccccc1)O2)O[C@@H]8CNCc1ccccc1)O[C@@H]7CNCc1ccccc1)O[C@@H]6CNCc1ccccc1)O[C@@H]5CNCc1ccccc1)O[C@@H]4CNCc1ccccc1)O[C@@H]3CNCc1ccccc1
InChIInChI=1S/C91H119N7O28/c99-64-71(106)85-113-57(43-92-36-50-22-8-1-9-23-50)78(64)120-86-72(107)65(100)80(59(114-86)45-94-38-52-26-12-3-13-27-52)122-88-74(109)67(102)82(61(116-88)47-96-40-54-30-16-5-17-31-54)124-90-76(111)69(104)84(63(118-90)49-98-42-56-34-20-7-21-35-56)126-91-77(112)70(105)83(62(119-91)48-97-41-55-32-18-6-19-33-55)125-89-75(110)68(103)81(60(117-89)46-95-39-53-28-14-4-15-29-53)123-87-73(108)66(101)79(121-85)58(115-87)44-93-37-51-24-10-2-11-25-51/h1-35,57-112H,36-49H2/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m1/s1
InChIKeyNLYMSOCZRZKKRF-ZQYCZRJPSA-N
XLogP-2.65
TPSA496.65 Ų
H-Bond Donors21
H-Bond Acceptors35
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001758.97
LogP ≤ 5-2.65
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1035

Analyze (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol 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 (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?
The IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (CID 16717184) is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol.
What is the SMILES notation for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?
The canonical SMILES for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol is O[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@@H](O)[C@@H](O[C@H]6[C@@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CNCc1ccccc1)O2)O[C@@H]8CNCc1ccccc1)O[C@@H]7CNCc1ccccc1)O[C@@H]6CNCc1ccccc1)O[C@@H]5CNCc1ccccc1)O[C@@H]4CNCc1ccccc1)O[C@@H]3CNCc1ccccc1.
What is the InChIKey of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?
The InChIKey is NLYMSOCZRZKKRF-ZQYCZRJPSA-N. The full InChI is InChI=1S/C91H119N7O28/c99-64-71(106)85-113-57(43-92-36-50-22-8-1-9-23-50)78(64)120-86-72(107)65(100)80(59(114-86)45-94-38-52-26-12-3-13-27-52)122-88-74(109)67(102)82(61(116-88)47-96-40-54-30-16-5-17-31-54)124-90-76(111)69(104)84(63(118-90)49-98-42-56-34-20-7-21-35-56)126-91-77(112)70(105)83(62(119-91)48-97-41-55-32-18-6-19-33-55)125-89-75(110)68(103)81(60(117-89)46-95-39-53-28-14-4-15-29-53)123-87-73(108)66(101)79(121-85)58(115-87)44-93-37-51-24-10-2-11-25-51/h1-35,57-112H,36-49H2/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m1/s1.
What are the key properties of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol has a molecular weight of 1758.97 g/mol, XLogP of -2.65, 28 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol is sourced from PubChem (CID 16717184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).