[(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

C44H66N4O13 — CID 25264016

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-[(4-nitrophenyl)methyl]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)NCc3ccc([N+](=O)[O-])cc3)[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/C44H66N4O13/c1-12-34-44(9)37(46-42(52)61-44)27(5)32(17-18-55-41(51)45-21-30-13-15-31(16-14-30)48(53)54)25(3)20-43(8)38(60-40-35(49)33(47(10)11)19-26(4)58-40)28(6)36(29(7)39(50)59-34)56-22-24(2)23-57-43/h13-17,25-29,33-38,40,49H,2,12,18-23H2,1,3-11H3,(H,45,51)(H,46,52)/b32-17+/t25-,26-,27+,28+,29-,33+,34-,35-,36?,37?,38-,40?,43-,44-/m1/s1
InChIKeyKTVDVIMLSBFEHT-PNBMPIMNSA-N
MW859.03 g/mol
LogP5.43
Rot. Bonds9

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-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]carbamate (PubChem CID 25264016) has the molecular formula C44H66N4O13 and a molecular weight of 859.03 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-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]carbamate
PubChem CID25264016
Molecular FormulaC44H66N4O13
Molecular Weight859.03 g/mol
Exact Mass858.46
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-[(4-nitrophenyl)methyl]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)NCc3ccc([N+](=O)[O-])cc3)[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/C44H66N4O13/c1-12-34-44(9)37(46-42(52)61-44)27(5)32(17-18-55-41(51)45-21-30-13-15-31(16-14-30)48(53)54)25(3)20-43(8)38(60-40-35(49)33(47(10)11)19-26(4)58-40)28(6)36(29(7)39(50)59-34)56-22-24(2)23-57-43/h13-17,25-29,33-38,40,49H,2,12,18-23H2,1,3-11H3,(H,45,51)(H,46,52)/b32-17+/t25-,26-,27+,28+,29-,33+,34-,35-,36?,37?,38-,40?,43-,44-/m1/s1
InChIKeyKTVDVIMLSBFEHT-PNBMPIMNSA-N
XLogP5.43
TPSA206.49 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.03
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(4-nitrophenyl)methyl]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-(pyridin-3-ylmethyl)carbamate
CID 25264147
[(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,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
(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
(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
(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
[(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 23725178

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-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]carbamate (CID 25264016) 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-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]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)NCc3ccc([N+](=O)[O-])cc3)[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-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is KTVDVIMLSBFEHT-PNBMPIMNSA-N. The full InChI is InChI=1S/C44H66N4O13/c1-12-34-44(9)37(46-42(52)61-44)27(5)32(17-18-55-41(51)45-21-30-13-15-31(16-14-30)48(53)54)25(3)20-43(8)38(60-40-35(49)33(47(10)11)19-26(4)58-40)28(6)36(29(7)39(50)59-34)56-22-24(2)23-57-43/h13-17,25-29,33-38,40,49H,2,12,18-23H2,1,3-11H3,(H,45,51)(H,46,52)/b32-17+/t25-,26-,27+,28+,29-,33+,34-,35-,36?,37?,38-,40?,43-,44-/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-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 859.03 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 14 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-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 25264016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).