(2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone

C31H44F3N5O5 — CID 126628606

IUPAC(2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone
SMILESCC1NC(=O)C(C(C)C)NC(=O)[C@H](C)[C@H](OCC(F)(F)F)CC/C=C/c2cccc(c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C31H44F3N5O5/c1-18(2)26-29(42)36-21(5)30(43)39-15-9-13-24(38-39)28(41)35-20(4)23-12-8-11-22(16-23)10-6-7-14-25(19(3)27(40)37-26)44-17-31(32,33)34/h6,8,10-12,16,18-21,24-26,38H,7,9,13-15,17H2,1-5H3,(H,35,41)(H,36,42)(H,37,40)/b10-6+/t19-,20-,21?,24+,25-,26?/m1/s1
InChIKeyDBWUSXPJXXJBKN-YFCXPCMBSA-N
MW623.72 g/mol
LogP3.40
Rot. Bonds3

About (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone

(2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone (PubChem CID 126628606) has the molecular formula C31H44F3N5O5 and a molecular weight of 623.72 g/mol. Its IUPAC name is (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone
PubChem CID126628606
Molecular FormulaC31H44F3N5O5
Molecular Weight623.72 g/mol
Exact Mass623.33
IUPAC Name(2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone
SMILESCC1NC(=O)C(C(C)C)NC(=O)[C@H](C)[C@H](OCC(F)(F)F)CC/C=C/c2cccc(c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C31H44F3N5O5/c1-18(2)26-29(42)36-21(5)30(43)39-15-9-13-24(38-39)28(41)35-20(4)23-12-8-11-22(16-23)10-6-7-14-25(19(3)27(40)37-26)44-17-31(32,33)34/h6,8,10-12,16,18-21,24-26,38H,7,9,13-15,17H2,1-5H3,(H,35,41)(H,36,42)(H,37,40)/b10-6+/t19-,20-,21?,24+,25-,26?/m1/s1
InChIKeyDBWUSXPJXXJBKN-YFCXPCMBSA-N
XLogP3.40
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.72
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone (CID 126628606) is (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone is CC1NC(=O)C(C(C)C)NC(=O)[C@H](C)[C@H](OCC(F)(F)F)CC/C=C/c2cccc(c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone?
The InChIKey is DBWUSXPJXXJBKN-YFCXPCMBSA-N. The full InChI is InChI=1S/C31H44F3N5O5/c1-18(2)26-29(42)36-21(5)30(43)39-15-9-13-24(38-39)28(41)35-20(4)23-12-8-11-22(16-23)10-6-7-14-25(19(3)27(40)37-26)44-17-31(32,33)34/h6,8,10-12,16,18-21,24-26,38H,7,9,13-15,17H2,1-5H3,(H,35,41)(H,36,42)(H,37,40)/b10-6+/t19-,20-,21?,24+,25-,26?/m1/s1.
What are the key properties of (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone?
(2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone has a molecular weight of 623.72 g/mol, XLogP of 3.40, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone is sourced from PubChem (CID 126628606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).