(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

C45H69N7O9 — CID 25263761

IUPAC(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
SMILESC=C1COC2[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)NC3[C@@H](C)/C(=C/CNCCn3cc(-c4cnccn4)cn3)[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/C45H69N7O9/c1-12-36-45(9)39(50-43(55)61-45)29(5)33(13-14-46-17-18-52-23-32(21-49-52)34-22-47-15-16-48-34)27(3)20-44(8)40(60-42-37(53)35(51(10)11)19-28(4)58-42)30(6)38(31(7)41(54)59-36)56-24-26(2)25-57-44/h13,15-16,21-23,27-31,35-40,42,46,53H,2,12,14,17-20,24-25H2,1,3-11H3,(H,50,55)/b33-13+/t27-,28-,29+,30+,31-,35+,36-,37-,38?,39?,40-,42?,44-,45-/m1/s1
InChIKeyCQQQKAVMEZLIIH-VPZXNYIJSA-N
MW852.09 g/mol
LogP4.53
Rot. Bonds10

About (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

(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 (PubChem CID 25263761) has the molecular formula C45H69N7O9 and a molecular weight of 852.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25263761
Molecular FormulaC45H69N7O9
Molecular Weight852.09 g/mol
Exact Mass851.52
IUPAC Name(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
SMILESC=C1COC2[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)NC3[C@@H](C)/C(=C/CNCCn3cc(-c4cnccn4)cn3)[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/C45H69N7O9/c1-12-36-45(9)39(50-43(55)61-45)29(5)33(13-14-46-17-18-52-23-32(21-49-52)34-22-47-15-16-48-34)27(3)20-44(8)40(60-42-37(53)35(51(10)11)19-28(4)58-42)30(6)38(31(7)41(54)59-36)56-24-26(2)25-57-44/h13,15-16,21-23,27-31,35-40,42,46,53H,2,12,14,17-20,24-25H2,1,3-11H3,(H,50,55)/b33-13+/t27-,28-,29+,30+,31-,35+,36-,37-,38?,39?,40-,42?,44-,45-/m1/s1
InChIKeyCQQQKAVMEZLIIH-VPZXNYIJSA-N
XLogP4.53
TPSA180.65 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.09
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 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-[(4-nitrophenyl)methyl]carbamate
CID 25264016
(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,7R,8R,9R,11R,12E,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-12-[2-[2-(4-pyridin-3-ylphenyl)ethylamino]ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 11686507
(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
(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,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione
CID 44580403
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,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10930797
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
[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1COC2[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)NC3[C@@H](C)/C(=C/CNCCn3cc(-c4cnccn4)cn3)[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 (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?
The InChIKey is CQQQKAVMEZLIIH-VPZXNYIJSA-N. The full InChI is InChI=1S/C45H69N7O9/c1-12-36-45(9)39(50-43(55)61-45)29(5)33(13-14-46-17-18-52-23-32(21-49-52)34-22-47-15-16-48-34)27(3)20-44(8)40(60-42-37(53)35(51(10)11)19-28(4)58-42)30(6)38(31(7)41(54)59-36)56-24-26(2)25-57-44/h13,15-16,21-23,27-31,35-40,42,46,53H,2,12,14,17-20,24-25H2,1,3-11H3,(H,50,55)/b33-13+/t27-,28-,29+,30+,31-,35+,36-,37-,38?,39?,40-,42?,44-,45-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 852.09 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25263761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).