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

C46H67N5O10 — CID 11528002

IUPAC1-[(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
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\CNC(=O)NCc2ccc(-c3cccnc3)cc2)[C@H](C)[C@@H]2NC(=O)O[C@]12C
InChIInChI=1S/C46H67N5O10/c1-12-36-46(8)39(50-44(56)61-46)28(4)34(19-21-48-43(55)49-24-31-15-17-32(18-16-31)33-14-13-20-47-25-33)26(2)23-45(7,57-11)40(29(5)37(52)30(6)41(54)59-36)60-42-38(53)35(51(9)10)22-27(3)58-42/h13-20,25-30,35-36,38-40,42,53H,12,21-24H2,1-11H3,(H,50,56)(H2,48,49,55)/b34-19+/t26-,27-,28+,29+,30-,35+,36-,38-,39+,40-,42?,45-,46-/m1/s1
InChIKeyLTTRZOMCXQBJTG-WEWRGHBHSA-N
MW850.07 g/mol
LogP5.40
Rot. Bonds10

About 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

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 (PubChem CID 11528002) has the molecular formula C46H67N5O10 and a molecular weight of 850.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11528002
Molecular FormulaC46H67N5O10
Molecular Weight850.07 g/mol
Exact Mass849.49
IUPAC Name1-[(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
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\CNC(=O)NCc2ccc(-c3cccnc3)cc2)[C@H](C)[C@@H]2NC(=O)O[C@]12C
InChIInChI=1S/C46H67N5O10/c1-12-36-46(8)39(50-44(56)61-46)28(4)34(19-21-48-43(55)49-24-31-15-17-32(18-16-31)33-14-13-20-47-25-33)26(2)23-45(7,57-11)40(29(5)37(52)30(6)41(54)59-36)60-42-38(53)35(51(9)10)22-27(3)58-42/h13-20,25-30,35-36,38-40,42,53H,12,21-24H2,1-11H3,(H,50,56)(H2,48,49,55)/b34-19+/t26-,27-,28+,29+,30-,35+,36-,38-,39+,40-,42?,45-,46-/m1/s1
InChIKeyLTTRZOMCXQBJTG-WEWRGHBHSA-N
XLogP5.40
TPSA186.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.07
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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,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,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
[(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
(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,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-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,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,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-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 58681063
(1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,13-pentamethyl-5-prop-2-ynyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 22770633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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\CNC(=O)NCc2ccc(-c3cccnc3)cc2)[C@H](C)[C@@H]2NC(=O)O[C@]12C.
What is the InChIKey of 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?
The InChIKey is LTTRZOMCXQBJTG-WEWRGHBHSA-N. The full InChI is InChI=1S/C46H67N5O10/c1-12-36-46(8)39(50-44(56)61-46)28(4)34(19-21-48-43(55)49-24-31-15-17-32(18-16-31)33-14-13-20-47-25-33)26(2)23-45(7,57-11)40(29(5)37(52)30(6)41(54)59-36)60-42-38(53)35(51(9)10)22-27(3)58-42/h13-20,25-30,35-36,38-40,42,53H,12,21-24H2,1-11H3,(H,50,56)(H2,48,49,55)/b34-19+/t26-,27-,28+,29+,30-,35+,36-,38-,39+,40-,42?,45-,46-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 850.07 g/mol, XLogP of 5.40, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11528002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).