N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C42H66N6O11 — CID 25101545

IUPACN-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N/C(C)=O)[C@H](C)[C@@H](OCC(NOCc3ccc4nc(N)[nH]c4c3)CO2)[C@]1(C)O
InChIInChI=1S/C42H66N6O11/c1-12-32-42(9,53)37-23(4)33(44-26(7)49)21(2)17-41(8,55-20-28(19-54-37)47-56-18-27-13-14-29-30(16-27)46-40(43)45-29)36(24(5)34(50)25(6)38(52)58-32)59-39-35(51)31(48(10)11)15-22(3)57-39/h13-14,16,21-25,28,31-32,35-37,39,47,51,53H,12,15,17-20H2,1-11H3,(H3,43,45,46)/b44-33-/t21-,22-,23+,24+,25-,28?,31+,32-,35-,36-,37-,39-,41-,42-/m1/s1
InChIKeyCMJXUIXUOTVTKL-LYZAMHTPSA-N
MW831.02 g/mol
LogP3.10
Rot. Bonds8

About N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 25101545) has the molecular formula C42H66N6O11 and a molecular weight of 831.02 g/mol. Its IUPAC name is N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
PubChem CID25101545
Molecular FormulaC42H66N6O11
Molecular Weight831.02 g/mol
Exact Mass830.48
IUPAC NameN-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N/C(C)=O)[C@H](C)[C@@H](OCC(NOCc3ccc4nc(N)[nH]c4c3)CO2)[C@]1(C)O
InChIInChI=1S/C42H66N6O11/c1-12-32-42(9,53)37-23(4)33(44-26(7)49)21(2)17-41(8,55-20-28(19-54-37)47-56-18-27-13-14-29-30(16-27)46-40(43)45-29)36(24(5)34(50)25(6)38(52)58-32)59-39-35(51)31(48(10)11)15-22(3)57-39/h13-14,16,21-25,28,31-32,35-37,39,47,51,53H,12,15,17-20H2,1-11H3,(H3,43,45,46)/b44-33-/t21-,22-,23+,24+,25-,28?,31+,32-,35-,36-,37-,39-,41-,42-/m1/s1
InChIKeyCMJXUIXUOTVTKL-LYZAMHTPSA-N
XLogP3.10
TPSA229.38 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.02
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 25101695
(1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzothiazol-6-yl)methoxyamino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
CID 25100930
N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 25100778
(1R,2R,3R,6R,8R,9R,10R,13E,16R,18R)-13-[(2-amino-1,3-benzothiazol-6-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
CID 11949679
N-[(1S,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-(isoquinolin-1-ylmethoxyimino)-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 11998876
N-[9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 73030240
N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 11411703
(1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
CID 91520424
N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 58084052
N-[(1S,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-([1,3]oxazolo[4,5-b]pyridin-5-ylmethoxyimino)-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 11998671
N-[(1S,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 42602366
N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 22953439

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The IUPAC name of N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 25101545) is N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.
What is the SMILES notation for N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The canonical SMILES for N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N/C(C)=O)[C@H](C)[C@@H](OCC(NOCc3ccc4nc(N)[nH]c4c3)CO2)[C@]1(C)O.
What is the InChIKey of N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The InChIKey is CMJXUIXUOTVTKL-LYZAMHTPSA-N. The full InChI is InChI=1S/C42H66N6O11/c1-12-32-42(9,53)37-23(4)33(44-26(7)49)21(2)17-41(8,55-20-28(19-54-37)47-56-18-27-13-14-29-30(16-27)46-40(43)45-29)36(24(5)34(50)25(6)38(52)58-32)59-39-35(51)31(48(10)11)15-22(3)57-39/h13-14,16,21-25,28,31-32,35-37,39,47,51,53H,12,15,17-20H2,1-11H3,(H3,43,45,46)/b44-33-/t21-,22-,23+,24+,25-,28?,31+,32-,35-,36-,37-,39-,41-,42-/m1/s1.
What are the key properties of N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 831.02 g/mol, XLogP of 3.10, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-[(2-amino-3H-benzimidazol-5-yl)methoxyamino]-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 25101545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).