N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide

C119H203N7O35 — CID 177391515

IUPACN-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)NCC1OC2OC3C(CNC(=O)CCCCCCCCC=C)OC(OC4C(CNC(=O)CCCCCCCCC=C)OC(OC5C(CNC(=O)CCCCCCCCC=C)OC(OC6C(CNC(=O)CCCCCCCCC=C)OC(OC7C(CNC(=O)CCCCCCCCC=C)OC(OC8C(CNC(=O)CCCCCCCCC=C)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C119H203N7O35/c1-8-15-22-29-36-43-50-57-64-85(127)120-71-78-106-92(134)99(141)113(148-78)156-107-79(72-121-86(128)65-58-51-44-37-30-23-16-9-2)150-115(101(143)94(107)136)158-109-81(74-123-88(130)67-60-53-46-39-32-25-18-11-4)152-117(103(145)96(109)138)160-111-83(76-125-90(132)69-62-55-48-41-34-27-20-13-6)154-119(105(147)98(111)140)161-112-84(77-126-91(133)70-63-56-49-42-35-28-21-14-7)153-118(104(146)97(112)139)159-110-82(75-124-89(131)68-61-54-47-40-33-26-19-12-5)151-116(102(144)95(110)137)157-108-80(149-114(155-106)100(142)93(108)135)73-122-87(129)66-59-52-45-38-31-24-17-10-3/h8-14,78-84,92-119,134-147H,1-7,15-77H2,(H,120,127)(H,121,128)(H,122,129)(H,123,130)(H,124,131)(H,125,132)(H,126,133)
InChIKeyFXWYUADKLGVUEG-UHFFFAOYSA-N
MW2291.95 g/mol
LogP8.78
Rot. Bonds77

About N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide

N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide (PubChem CID 177391515) has the molecular formula C119H203N7O35 and a molecular weight of 2291.95 g/mol. Its IUPAC name is N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide.

Molecular Properties

Compound NameN-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide
PubChem CID177391515
Molecular FormulaC119H203N7O35
Molecular Weight2291.95 g/mol
Exact Mass2290.43
IUPAC NameN-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)NCC1OC2OC3C(CNC(=O)CCCCCCCCC=C)OC(OC4C(CNC(=O)CCCCCCCCC=C)OC(OC5C(CNC(=O)CCCCCCCCC=C)OC(OC6C(CNC(=O)CCCCCCCCC=C)OC(OC7C(CNC(=O)CCCCCCCCC=C)OC(OC8C(CNC(=O)CCCCCCCCC=C)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C119H203N7O35/c1-8-15-22-29-36-43-50-57-64-85(127)120-71-78-106-92(134)99(141)113(148-78)156-107-79(72-121-86(128)65-58-51-44-37-30-23-16-9-2)150-115(101(143)94(107)136)158-109-81(74-123-88(130)67-60-53-46-39-32-25-18-11-4)152-117(103(145)96(109)138)160-111-83(76-125-90(132)69-62-55-48-41-34-27-20-13-6)154-119(105(147)98(111)140)161-112-84(77-126-91(133)70-63-56-49-42-35-28-21-14-7)153-118(104(146)97(112)139)159-110-82(75-124-89(131)68-61-54-47-40-33-26-19-12-5)151-116(102(144)95(110)137)157-108-80(149-114(155-106)100(142)93(108)135)73-122-87(129)66-59-52-45-38-31-24-17-10-3/h8-14,78-84,92-119,134-147H,1-7,15-77H2,(H,120,127)(H,121,128)(H,122,129)(H,123,130)(H,124,131)(H,125,132)(H,126,133)
InChIKeyFXWYUADKLGVUEG-UHFFFAOYSA-N
XLogP8.78
TPSA616.14 Ų
H-Bond Donors21
H-Bond Acceptors35
Rotatable Bonds77
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002291.95
LogP ≤ 58.78
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide 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 N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide?
The IUPAC name of N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide (CID 177391515) is N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide.
What is the SMILES notation for N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide?
The canonical SMILES for N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide is C=CCCCCCCCCC(=O)NCC1OC2OC3C(CNC(=O)CCCCCCCCC=C)OC(OC4C(CNC(=O)CCCCCCCCC=C)OC(OC5C(CNC(=O)CCCCCCCCC=C)OC(OC6C(CNC(=O)CCCCCCCCC=C)OC(OC7C(CNC(=O)CCCCCCCCC=C)OC(OC8C(CNC(=O)CCCCCCCCC=C)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.
What is the InChIKey of N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide?
The InChIKey is FXWYUADKLGVUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H203N7O35/c1-8-15-22-29-36-43-50-57-64-85(127)120-71-78-106-92(134)99(141)113(148-78)156-107-79(72-121-86(128)65-58-51-44-37-30-23-16-9-2)150-115(101(143)94(107)136)158-109-81(74-123-88(130)67-60-53-46-39-32-25-18-11-4)152-117(103(145)96(109)138)160-111-83(76-125-90(132)69-62-55-48-41-34-27-20-13-6)154-119(105(147)98(111)140)161-112-84(77-126-91(133)70-63-56-49-42-35-28-21-14-7)153-118(104(146)97(112)139)159-110-82(75-124-89(131)68-61-54-47-40-33-26-19-12-5)151-116(102(144)95(110)137)157-108-80(149-114(155-106)100(142)93(108)135)73-122-87(129)66-59-52-45-38-31-24-17-10-3/h8-14,78-84,92-119,134-147H,1-7,15-77H2,(H,120,127)(H,121,128)(H,122,129)(H,123,130)(H,124,131)(H,125,132)(H,126,133).
What are the key properties of N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide?
N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide has a molecular weight of 2291.95 g/mol, XLogP of 8.78, 77 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis[(undec-10-enoylamino)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]nonatetracontan-5-yl]methyl]undec-10-enamide is sourced from PubChem (CID 177391515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).