(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

C46H68N4O9 — CID 11686507

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=C\CNCCc2ccc(-c3cccnc3)cc2)[C@H](C)[C@@H]2NC(=O)O[C@]12C
InChIInChI=1S/C46H68N4O9/c1-12-37-46(8)40(49-44(54)59-46)29(4)35(20-23-47-22-19-32-15-17-33(18-16-32)34-14-13-21-48-26-34)27(2)25-45(7,55-11)41(30(5)38(51)31(6)42(53)57-37)58-43-39(52)36(50(9)10)24-28(3)56-43/h13-18,20-21,26-31,36-37,39-41,43,47,52H,12,19,22-25H2,1-11H3,(H,49,54)/b35-20+/t27-,28-,29+,30+,31-,36+,37-,39-,40+,41-,43?,45-,46-/m1/s1
InChIKeyBFORGMXVJVMJRH-MHPRNEBPSA-N
MW821.07 g/mol
LogP5.73
Rot. Bonds11

About (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

(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 (PubChem CID 11686507) has the molecular formula C46H68N4O9 and a molecular weight of 821.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11686507
Molecular FormulaC46H68N4O9
Molecular Weight821.07 g/mol
Exact Mass820.50
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=C\CNCCc2ccc(-c3cccnc3)cc2)[C@H](C)[C@@H]2NC(=O)O[C@]12C
InChIInChI=1S/C46H68N4O9/c1-12-37-46(8)40(49-44(54)59-46)29(4)35(20-23-47-22-19-32-15-17-33(18-16-32)34-14-13-21-48-26-34)27(2)25-45(7,55-11)41(30(5)38(51)31(6)42(53)57-37)58-43-39(52)36(50(9)10)24-28(3)56-43/h13-18,20-21,26-31,36-37,39-41,43,47,52H,12,19,22-25H2,1-11H3,(H,49,54)/b35-20+/t27-,28-,29+,30+,31-,36+,37-,39-,40+,41-,43?,45-,46-/m1/s1
InChIKeyBFORGMXVJVMJRH-MHPRNEBPSA-N
XLogP5.73
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.07
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 143222099
(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-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 11527923
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 168793278
(1S,2R,5R,7R,8R,9S,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58732290
(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-(4-quinolin-3-ylphenyl)but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11814855
(1S,9R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71296916
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 165163257
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 46200463
[(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-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate
CID 11564148
(1S,2S,5R,7R,8R,11R,13S,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-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23375844

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=C\CNCCc2ccc(-c3cccnc3)cc2)[C@H](C)[C@@H]2NC(=O)O[C@]12C.
What is the InChIKey of (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?
The InChIKey is BFORGMXVJVMJRH-MHPRNEBPSA-N. The full InChI is InChI=1S/C46H68N4O9/c1-12-37-46(8)40(49-44(54)59-46)29(4)35(20-23-47-22-19-32-15-17-33(18-16-32)34-14-13-21-48-26-34)27(2)25-45(7,55-11)41(30(5)38(51)31(6)42(53)57-37)58-43-39(52)36(50(9)10)24-28(3)56-43/h13-18,20-21,26-31,36-37,39-41,43,47,52H,12,19,22-25H2,1-11H3,(H,49,54)/b35-20+/t27-,28-,29+,30+,31-,36+,37-,39-,40+,41-,43?,45-,46-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 821.07 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11686507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).