(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione

C50H68ClN3O11 — CID 46861845

IUPAC(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cnc3ccccc3c2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@@H]2OC(=O)O[C@]12C
InChIInChI=1S/C50H68ClN3O11/c1-12-40-50(8)45(64-48(57)65-50)31(4)41(53-60-28-36-20-13-15-21-37(36)51)29(2)26-49(7,58-11)44(63-47-42(55)39(54(9)10)24-30(3)61-47)32(5)43(33(6)46(56)62-40)59-23-17-18-34-25-35-19-14-16-22-38(35)52-27-34/h13-17,19-23,25,27,29-33,39-40,42-45,47,55H,12,18,24,26,28H2,1-11H3/b23-17-,53-41+/t29-,30+,31+,32+,33-,39-,40-,42+,43+,44-,45+,47+,49-,50-/m1/s1
InChIKeyHXWMRIKIDPYTIB-VJIVGTBTSA-N
MW922.56 g/mol
LogP8.68
Rot. Bonds12

About (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione

(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione (PubChem CID 46861845) has the molecular formula C50H68ClN3O11 and a molecular weight of 922.56 g/mol. Its IUPAC name is (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione.

Molecular Properties

Compound Name(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione
PubChem CID46861845
Molecular FormulaC50H68ClN3O11
Molecular Weight922.56 g/mol
Exact Mass921.45
IUPAC Name(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cnc3ccccc3c2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@@H]2OC(=O)O[C@]12C
InChIInChI=1S/C50H68ClN3O11/c1-12-40-50(8)45(64-48(57)65-50)31(4)41(53-60-28-36-20-13-15-21-37(36)51)29(2)26-49(7,58-11)44(63-47-42(55)39(54(9)10)24-30(3)61-47)32(5)43(33(6)46(56)62-40)59-23-17-18-34-25-35-19-14-16-22-38(35)52-27-34/h13-17,19-23,25,27,29-33,39-40,42-45,47,55H,12,18,24,26,28H2,1-11H3/b23-17-,53-41+/t29-,30+,31+,32+,33-,39-,40-,42+,43+,44-,45+,47+,49-,50-/m1/s1
InChIKeyHXWMRIKIDPYTIB-VJIVGTBTSA-N
XLogP8.68
TPSA156.70 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.56
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione with MolForge

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Related Compounds

(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-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-12-[(E)-3-quinolin-6-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 46934196
[6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[(2-chlorophenyl)methoxyimino]-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] quinoxaline-2-carboxylate
CID 59903629
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[(2-chlorophenyl)methoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 11083462
[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 123561319
[(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
CID 11050935
[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-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-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 122188373
(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-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-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione
CID 155536567
(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 155537185
[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-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-4,16-dioxo-12-[3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 122188368
(1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 52942891
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,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-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23281800
(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-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-12-[(E)-3-(5-pyridin-2-ylthiophen-2-yl)prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 71560450

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione?
The IUPAC name of (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione (CID 46861845) is (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione.
What is the SMILES notation for (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione?
The canonical SMILES for (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cnc3ccccc3c2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@@H]2OC(=O)O[C@]12C.
What is the InChIKey of (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione?
The InChIKey is HXWMRIKIDPYTIB-VJIVGTBTSA-N. The full InChI is InChI=1S/C50H68ClN3O11/c1-12-40-50(8)45(64-48(57)65-50)31(4)41(53-60-28-36-20-13-15-21-37(36)51)29(2)26-49(7,58-11)44(63-47-42(55)39(54(9)10)24-30(3)61-47)32(5)43(33(6)46(56)62-40)59-23-17-18-34-25-35-19-14-16-22-38(35)52-27-34/h13-17,19-23,25,27,29-33,39-40,42-45,47,55H,12,18,24,26,28H2,1-11H3/b23-17-,53-41+/t29-,30+,31+,32+,33-,39-,40-,42+,43+,44-,45+,47+,49-,50-/m1/s1.
What are the key properties of (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione?
(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione has a molecular weight of 922.56 g/mol, XLogP of 8.68, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione is sourced from PubChem (CID 46861845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).