(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

C46H62N4O10S — CID 10463308

IUPAC(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
SMILESC=CCN1CC2(C)C(=O)[C@H](C)C[C@](C)(OCC#Cc3ccc(-c4ncccn4)s3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)C1C23
InChIInChI=1S/C46H62N4O10S/c1-12-21-50-25-44(7)37-34(50)42(55)60-46(37,9)33(13-2)58-41(54)29(6)35(51)28(5)39(59-43-36(52)31(49(10)11)23-27(4)57-43)45(8,24-26(3)38(44)53)56-22-14-16-30-17-18-32(61-30)40-47-19-15-20-48-40/h12,15,17-20,26-29,31,33-34,36-37,39,43,52H,1,13,21-25H2,2-11H3/t26-,27-,28+,29-,31+,33-,34?,36-,37?,39-,43+,44?,45+,46-/m1/s1
InChIKeyQWYXOJPBQGFQND-CANFFLNLSA-N
MW863.09 g/mol
LogP4.72
Rot. Bonds9

About (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

(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 (PubChem CID 10463308) has the molecular formula C46H62N4O10S and a molecular weight of 863.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10463308
Molecular FormulaC46H62N4O10S
Molecular Weight863.09 g/mol
Exact Mass862.42
IUPAC Name(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
SMILESC=CCN1CC2(C)C(=O)[C@H](C)C[C@](C)(OCC#Cc3ccc(-c4ncccn4)s3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)C1C23
InChIInChI=1S/C46H62N4O10S/c1-12-21-50-25-44(7)37-34(50)42(55)60-46(37,9)33(13-2)58-41(54)29(6)35(51)28(5)39(59-43-36(52)31(49(10)11)23-27(4)57-43)45(8,24-26(3)38(44)53)56-22-14-16-30-17-18-32(61-30)40-47-19-15-20-48-40/h12,15,17-20,26-29,31,33-34,36-37,39,43,52H,1,13,21-25H2,2-11H3/t26-,27-,28+,29-,31+,33-,34?,36-,37?,39-,43+,44?,45+,46-/m1/s1
InChIKeyQWYXOJPBQGFQND-CANFFLNLSA-N
XLogP4.72
TPSA166.92 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.09
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-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 10079722
(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
(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
5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
CID 25085754
(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 25091611
isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate
CID 10175907
5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-[4-(thiadiazol-5-yl)phenyl]thiophene-2-carboxamide
CID 10153811
(1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 22829427
(1S,2R,7R,8R,9R,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-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione
CID 11764204
(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
(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
(1S,2R,5R,7R,8R,9S,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-[3-[3-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10191107

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC2(C)C(=O)[C@H](C)C[C@](C)(OCC#Cc3ccc(-c4ncccn4)s3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)C1C23.
What is the InChIKey of (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?
The InChIKey is QWYXOJPBQGFQND-CANFFLNLSA-N. The full InChI is InChI=1S/C46H62N4O10S/c1-12-21-50-25-44(7)37-34(50)42(55)60-46(37,9)33(13-2)58-41(54)29(6)35(51)28(5)39(59-43-36(52)31(49(10)11)23-27(4)57-43)45(8,24-26(3)38(44)53)56-22-14-16-30-17-18-32(61-30)40-47-19-15-20-48-40/h12,15,17-20,26-29,31,33-34,36-37,39,43,52H,1,13,21-25H2,2-11H3/t26-,27-,28+,29-,31+,33-,34?,36-,37?,39-,43+,44?,45+,46-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 863.09 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10463308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).