(1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone

C47H64FN3O10 — CID 23281432

IUPAC(1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
SMILESC=CCN1CC2(C)C(=O)[C@H](C)C[C@](C)(OC/C=C/c3cnc4ccccc4c3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@@H](CC)[C@@]3(C)OC(=O)C1C23
InChIInChI=1S/C47H64FN3O10/c1-12-20-51-26-44(6)37-35(51)41(55)61-47(37,9)34(13-2)59-43(56)46(8,48)39(54)29(5)40(60-42-36(52)33(50(10)11)22-28(4)58-42)45(7,24-27(3)38(44)53)57-21-16-17-30-23-31-18-14-15-19-32(31)49-25-30/h12,14-19,23,25,27-29,33-37,40,42,52H,1,13,20-22,24,26H2,2-11H3/b17-16+/t27-,28-,29+,33+,34+,35?,36-,37?,40-,42+,44?,45+,46+,47-/m1/s1
InChIKeyZIHQPBYHEWTQKM-MRGLXVFKSA-N
MW850.04 g/mol
LogP5.51
Rot. Bonds10

About (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone

(1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone (PubChem CID 23281432) has the molecular formula C47H64FN3O10 and a molecular weight of 850.04 g/mol. Its IUPAC name is (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone.

Molecular Properties

Compound Name(1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
PubChem CID23281432
Molecular FormulaC47H64FN3O10
Molecular Weight850.04 g/mol
Exact Mass849.46
IUPAC Name(1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
SMILESC=CCN1CC2(C)C(=O)[C@H](C)C[C@](C)(OC/C=C/c3cnc4ccccc4c3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@@H](CC)[C@@]3(C)OC(=O)C1C23
InChIInChI=1S/C47H64FN3O10/c1-12-20-51-26-44(6)37-35(51)41(55)61-47(37,9)34(13-2)59-43(56)46(8,48)39(54)29(5)40(60-42-36(52)33(50(10)11)22-28(4)58-42)45(7,24-27(3)38(44)53)57-21-16-17-30-23-31-18-14-15-19-32(31)49-25-30/h12,14-19,23,25,27-29,33-37,40,42,52H,1,13,20-22,24,26H2,2-11H3/b17-16+/t27-,28-,29+,33+,34+,35?,36-,37?,40-,42+,44?,45+,46+,47-/m1/s1
InChIKeyZIHQPBYHEWTQKM-MRGLXVFKSA-N
XLogP5.51
TPSA154.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.04
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone with MolForge

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Related Compounds

(2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23376612
(1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 91032469
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,4-dione
CID 25112944
(1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 10463308
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58836503
(1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10212914
(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140928717
(1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-3-ylprop-2-ynoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10306033
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71130060
(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 10169566
(1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10212699
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(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-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol
CID 158749034

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
The IUPAC name of (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone (CID 23281432) is (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone.
What is the SMILES notation for (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
The canonical SMILES for (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone is C=CCN1CC2(C)C(=O)[C@H](C)C[C@](C)(OC/C=C/c3cnc4ccccc4c3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@@H](CC)[C@@]3(C)OC(=O)C1C23.
What is the InChIKey of (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
The InChIKey is ZIHQPBYHEWTQKM-MRGLXVFKSA-N. The full InChI is InChI=1S/C47H64FN3O10/c1-12-20-51-26-44(6)37-35(51)41(55)61-47(37,9)34(13-2)59-43(56)46(8,48)39(54)29(5)40(60-42-36(52)33(50(10)11)22-28(4)58-42)45(7,24-27(3)38(44)53)57-21-16-17-30-23-31-18-14-15-19-32(31)49-25-30/h12,14-19,23,25,27-29,33-37,40,42,52H,1,13,20-22,24,26H2,2-11H3/b17-16+/t27-,28-,29+,33+,34+,35?,36-,37?,40-,42+,44?,45+,46+,47-/m1/s1.
What are the key properties of (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
(1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone has a molecular weight of 850.04 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone is sourced from PubChem (CID 23281432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).