(1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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

C35H42FN3O7S — CID 90769969

IUPAC(1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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
SMILESCC[C@@H]1OC(=O)[C@](C)(F)C(=O)[C@H](C)C[C@](C)(OCC#Cc2ccc(-c3ncccn3)s2)C[C@@H](C)C(=O)[C@]2(C)CNC3C(=O)O[C@@]1(C)C32
InChIInChI=1S/C35H42FN3O7S/c1-8-24-35(7)26-25(30(42)46-35)39-19-33(26,5)27(40)20(2)17-32(4,18-21(3)28(41)34(6,36)31(43)45-24)44-16-9-11-22-12-13-23(47-22)29-37-14-10-15-38-29/h10,12-15,20-21,24-26,39H,8,16-19H2,1-7H3/t20-,21-,24+,25?,26?,32-,33-,34-,35-/m1/s1
InChIKeyUOIIYCHGZGDAPB-ZEAOGOHVSA-N
MW667.80 g/mol
LogP4.50
Rot. Bonds4

About (1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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 90769969) has the molecular formula C35H42FN3O7S and a molecular weight of 667.80 g/mol. Its IUPAC name is (1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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 CID90769969
Molecular FormulaC35H42FN3O7S
Molecular Weight667.80 g/mol
Exact Mass667.27
IUPAC Name(1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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
SMILESCC[C@@H]1OC(=O)[C@](C)(F)C(=O)[C@H](C)C[C@](C)(OCC#Cc2ccc(-c3ncccn3)s2)C[C@@H](C)C(=O)[C@]2(C)CNC3C(=O)O[C@@]1(C)C32
InChIInChI=1S/C35H42FN3O7S/c1-8-24-35(7)26-25(30(42)46-35)39-19-33(26,5)27(40)20(2)17-32(4,18-21(3)28(41)34(6,36)31(43)45-24)44-16-9-11-22-12-13-23(47-22)29-37-14-10-15-38-29/h10,12-15,20-21,24-26,39H,8,16-19H2,1-7H3/t20-,21-,24+,25?,26?,32-,33-,34-,35-/m1/s1
InChIKeyUOIIYCHGZGDAPB-ZEAOGOHVSA-N
XLogP4.50
TPSA133.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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 90769969) is (1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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 CC[C@@H]1OC(=O)[C@](C)(F)C(=O)[C@H](C)C[C@](C)(OCC#Cc2ccc(-c3ncccn3)s2)C[C@@H](C)C(=O)[C@]2(C)CNC3C(=O)O[C@@]1(C)C32.
What is the InChIKey of (1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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 UOIIYCHGZGDAPB-ZEAOGOHVSA-N. The full InChI is InChI=1S/C35H42FN3O7S/c1-8-24-35(7)26-25(30(42)46-35)39-19-33(26,5)27(40)20(2)17-32(4,18-21(3)28(41)34(6,36)31(43)45-24)44-16-9-11-22-12-13-23(47-22)29-37-14-10-15-38-29/h10,12-15,20-21,24-26,39H,8,16-19H2,1-7H3/t20-,21-,24+,25?,26?,32-,33-,34-,35-/m1/s1.
What are the key properties of (1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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 667.80 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-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 90769969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).