N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C45H71N3O12 — CID 58836517

IUPACN-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-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@@H](OC(C)(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](OC/C(=N\OCc3ccccc3)CO2)[C@]1(C)O
InChIInChI=1S/C45H71N3O12/c1-15-33-45(12,53)40-26(3)34(46-30(7)49)25(2)21-44(11,55-24-32(23-54-40)47-56-22-31-19-17-16-18-20-31)39(27(4)36(50)28(5)41(52)58-33)59-42-37(51)35(48(13)14)38(29(6)57-42)60-43(8,9)10/h16-20,25-29,33,35,37-40,42,51,53H,15,21-24H2,1-14H3/b46-34+,47-32+/t25-,26+,27+,28-,29-,33-,35-,37-,38-,39-,40-,42+,44-,45-/m1/s1
InChIKeyMTDLSUILPLGSMY-XRLQAHFSSA-N
MW846.07 g/mol
LogP4.92
Rot. Bonds8

About N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 58836517) has the molecular formula C45H71N3O12 and a molecular weight of 846.07 g/mol. Its IUPAC name is N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
PubChem CID58836517
Molecular FormulaC45H71N3O12
Molecular Weight846.07 g/mol
Exact Mass845.50
IUPAC NameN-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-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@@H](OC(C)(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](OC/C(=N\OCc3ccccc3)CO2)[C@]1(C)O
InChIInChI=1S/C45H71N3O12/c1-15-33-45(12,53)40-26(3)34(46-30(7)49)25(2)21-44(11,55-24-32(23-54-40)47-56-22-31-19-17-16-18-20-31)39(27(4)36(50)28(5)41(52)58-33)59-42-37(51)35(48(13)14)38(29(6)57-42)60-43(8,9)10/h16-20,25-29,33,35,37-40,42,51,53H,15,21-24H2,1-14H3/b46-34+,47-32+/t25-,26+,27+,28-,29-,33-,35-,37-,38-,39-,40-,42+,44-,45-/m1/s1
InChIKeyMTDLSUILPLGSMY-XRLQAHFSSA-N
XLogP4.92
TPSA184.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.07
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide with MolForge

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Related Compounds

N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 58681000
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 58680895
N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 23548154
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
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-[(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-[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-[(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
4-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-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-13-ylidene]amino]oxymethyl]benzamide
CID 23351149
N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 20786772
6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide
CID 42602512
N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(4-pyrimidin-2-ylphenyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 10350549

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The IUPAC name of N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 58836517) is N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-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,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The canonical SMILES for N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-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@@H](OC(C)(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](OC/C(=N\OCc3ccccc3)CO2)[C@]1(C)O.
What is the InChIKey of N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The InChIKey is MTDLSUILPLGSMY-XRLQAHFSSA-N. The full InChI is InChI=1S/C45H71N3O12/c1-15-33-45(12,53)40-26(3)34(46-30(7)49)25(2)21-44(11,55-24-32(23-54-40)47-56-22-31-19-17-16-18-20-31)39(27(4)36(50)28(5)41(52)58-33)59-42-37(51)35(48(13)14)38(29(6)57-42)60-43(8,9)10/h16-20,25-29,33,35,37-40,42,51,53H,15,21-24H2,1-14H3/b46-34+,47-32+/t25-,26+,27+,28-,29-,33-,35-,37-,38-,39-,40-,42+,44-,45-/m1/s1.
What are the key properties of N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 846.07 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 58836517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).