2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile

C41H73N3O12 — CID 10056124

IUPAC2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile
SMILESCC[C@H]1CC(=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](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#N)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C41H73N3O12/c1-15-28-19-30(45)24(4)34(55-31-21-39(8,50-13)36(48)27(7)54-31)26(6)37(56-38-33(46)29(44(11)12)18-23(3)53-38)40(9,51-14)20-22(2)32(43-52-17-16-42)25(5)35(47)41(28,10)49/h22-29,31,33-38,46-49H,15,17-21H2,1-14H3/b43-32+/t22-,23-,24+,25+,26+,27+,28+,29+,31+,33-,34-,35-,36+,37-,38+,39-,40-,41-/m1/s1
InChIKeyDAJPMPZKUBQIPT-HMZSLGHHSA-N
MW800.04 g/mol
LogP3.43
Rot. Bonds10

About 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile

2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile (PubChem CID 10056124) has the molecular formula C41H73N3O12 and a molecular weight of 800.04 g/mol. Its IUPAC name is 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile.

Molecular Properties

Compound Name2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile
PubChem CID10056124
Molecular FormulaC41H73N3O12
Molecular Weight800.04 g/mol
Exact Mass799.52
IUPAC Name2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile
SMILESCC[C@H]1CC(=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](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#N)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C41H73N3O12/c1-15-28-19-30(45)24(4)34(55-31-21-39(8,50-13)36(48)27(7)54-31)26(6)37(56-38-33(46)29(44(11)12)18-23(3)53-38)40(9,51-14)20-22(2)32(43-52-17-16-42)25(5)35(47)41(28,10)49/h22-29,31,33-38,46-49H,15,17-21H2,1-14H3/b43-32+/t22-,23-,24+,25+,26+,27+,28+,29+,31+,33-,34-,35-,36+,37-,38+,39-,40-,41-/m1/s1
InChIKeyDAJPMPZKUBQIPT-HMZSLGHHSA-N
XLogP3.43
TPSA201.99 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.04
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile with MolForge

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Related Compounds

(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
CID 10079377
(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
CID 10463675
(2R,3S,4S,5R,6S,8R,9E,10R,11R,12R,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(1R,3R,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-methylpropoxyimino)cyclotetradecan-1-one
CID 22770685
(2R,3S,4S,5R,6S,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(1R,3R,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-methylpropoxyimino)cyclotetradecan-1-one
CID 10169655
methyl 2-[(Z)-[(2R,3S,4R,5S,7R,9R,10R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino]oxyacetate
CID 172928486
(3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
CID 157208012
(3R,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
CID 58647135
2-[[(3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-7-yl]oxy]acetonitrile
CID 177399044
(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane
CID 161365657
(3R,5S,6R,7R,9R,10E,11S,12R,13S)-10-(2-bromoethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 177389719
(4S,5S,6R,7R,10Z,13S,14R)-6-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172973348
(3R,4R,5S,6S,7R,9S,10Z,11S,12R,13R,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 124747484

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile?
The IUPAC name of 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile (CID 10056124) is 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile.
What is the SMILES notation for 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile?
The canonical SMILES for 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile is CC[C@H]1CC(=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](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#N)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile?
The InChIKey is DAJPMPZKUBQIPT-HMZSLGHHSA-N. The full InChI is InChI=1S/C41H73N3O12/c1-15-28-19-30(45)24(4)34(55-31-21-39(8,50-13)36(48)27(7)54-31)26(6)37(56-38-33(46)29(44(11)12)18-23(3)53-38)40(9,51-14)20-22(2)32(43-52-17-16-42)25(5)35(47)41(28,10)49/h22-29,31,33-38,46-49H,15,17-21H2,1-14H3/b43-32+/t22-,23-,24+,25+,26+,27+,28+,29+,31+,33-,34-,35-,36+,37-,38+,39-,40-,41-/m1/s1.
What are the key properties of 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile?
2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile has a molecular weight of 800.04 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile is sourced from PubChem (CID 10056124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).