[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate

C43H66N4O11 — CID 25264147

IUPAC[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate
SMILESC=C1COC2[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)NC3[C@@H](C)/C(=C/COC(=O)NCc3cccnc3)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C43H66N4O11/c1-12-33-43(9)36(46-41(51)58-43)27(5)31(15-17-52-40(50)45-21-30-14-13-16-44-20-30)25(3)19-42(8)37(57-39-34(48)32(47(10)11)18-26(4)55-39)28(6)35(29(7)38(49)56-33)53-22-24(2)23-54-42/h13-16,20,25-29,32-37,39,48H,2,12,17-19,21-23H2,1,3-11H3,(H,45,50)(H,46,51)/b31-15+/t25-,26-,27+,28+,29-,32+,33-,34-,35?,36?,37-,39?,42-,43-/m1/s1
InChIKeyVUPVRTFZKOAVNE-WWUOXTQKSA-N
MW815.02 g/mol
LogP4.91
Rot. Bonds8

About [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate

[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate (PubChem CID 25264147) has the molecular formula C43H66N4O11 and a molecular weight of 815.02 g/mol. Its IUPAC name is [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate
PubChem CID25264147
Molecular FormulaC43H66N4O11
Molecular Weight815.02 g/mol
Exact Mass814.47
IUPAC Name[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate
SMILESC=C1COC2[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)NC3[C@@H](C)/C(=C/COC(=O)NCc3cccnc3)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C43H66N4O11/c1-12-33-43(9)36(46-41(51)58-43)27(5)31(15-17-52-40(50)45-21-30-14-13-16-44-20-30)25(3)19-42(8)37(57-39-34(48)32(47(10)11)18-26(4)55-39)28(6)35(29(7)38(49)56-33)53-22-24(2)23-54-42/h13-16,20,25-29,32-37,39,48H,2,12,17-19,21-23H2,1,3-11H3,(H,45,50)(H,46,51)/b31-15+/t25-,26-,27+,28+,29-,32+,33-,34-,35?,36?,37-,39?,42-,43-/m1/s1
InChIKeyVUPVRTFZKOAVNE-WWUOXTQKSA-N
XLogP4.91
TPSA176.24 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.02
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate with MolForge

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Related Compounds

[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate
CID 25264551
[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(quinolin-3-ylmethyl)carbamate
CID 25264149
[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(4-nitrophenyl)methyl]carbamate
CID 25264016
[(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate
CID 25265703
(2R,5R,6S,11S,12E,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-12-[2-[2-(4-pyrazin-2-ylpyrazol-1-yl)ethylamino]ethylidene]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8-dione
CID 25263761
1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea
CID 11679413
(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-9-(4-phenylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23267503
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(2-phenylethoxyimino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23267502
(1S,2R,5R,6S,10R,11R,13R,15R,18Z,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(2-phenylethoxyimino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11535095
1-[(2E)-2-[(1S,2R,5R,7R,8R,9R,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]ethyl]-3-[(4-pyridin-3-ylphenyl)methyl]urea
CID 11528002
(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23281792
4-[[(E)-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxymethyl]-N-hydroxybenzamide
CID 11672309

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate (CID 25264147) is [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate is C=C1COC2[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)NC3[C@@H](C)/C(=C/COC(=O)NCc3cccnc3)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C.
What is the InChIKey of [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is VUPVRTFZKOAVNE-WWUOXTQKSA-N. The full InChI is InChI=1S/C43H66N4O11/c1-12-33-43(9)36(46-41(51)58-43)27(5)31(15-17-52-40(50)45-21-30-14-13-16-44-20-30)25(3)19-42(8)37(57-39-34(48)32(47(10)11)18-26(4)55-39)28(6)35(29(7)38(49)56-33)53-22-24(2)23-54-42/h13-16,20,25-29,32-37,39,48H,2,12,17-19,21-23H2,1,3-11H3,(H,45,50)(H,46,51)/b31-15+/t25-,26-,27+,28+,29-,32+,33-,34-,35?,36?,37-,39?,42-,43-/m1/s1.
What are the key properties of [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate?
[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 815.02 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 25264147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).