(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone

C34H44N4O7 — CID 158803089

IUPAC(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
SMILESCC(C)[C@@H]1CC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COC(C)(C)OC2
InChIInChI=1S/C34H44N4O7/c1-20(2)25-17-29(39)34(18-43-33(5,6)44-19-34)14-13-23-9-10-24-11-12-26(36-28(24)16-23)22(4)45-32(42)27-8-7-15-38(37-27)31(41)21(3)35-30(25)40/h9-14,16,20-22,25,27,37H,7-8,15,17-19H2,1-6H3,(H,35,40)/b14-13+/t21-,22+,25-,27-/m0/s1
InChIKeyQJOTXWZJSRMGBN-YCWRTCEPSA-N
MW620.75 g/mol
LogP3.87
Rot. Bonds1

About (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone

(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone (PubChem CID 158803089) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone.

Molecular Properties

Compound Name(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
PubChem CID158803089
Molecular FormulaC34H44N4O7
Molecular Weight620.75 g/mol
Exact Mass620.32
IUPAC Name(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
SMILESCC(C)[C@@H]1CC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COC(C)(C)OC2
InChIInChI=1S/C34H44N4O7/c1-20(2)25-17-29(39)34(18-43-33(5,6)44-19-34)14-13-23-9-10-24-11-12-26(36-28(24)16-23)22(4)45-32(42)27-8-7-15-38(37-27)31(41)21(3)35-30(25)40/h9-14,16,20-22,25,27,37H,7-8,15,17-19H2,1-6H3,(H,35,40)/b14-13+/t21-,22+,25-,27-/m0/s1
InChIKeyQJOTXWZJSRMGBN-YCWRTCEPSA-N
XLogP3.87
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone?
The IUPAC name of (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone (CID 158803089) is (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone.
What is the SMILES notation for (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone?
The canonical SMILES for (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone is CC(C)[C@@H]1CC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COC(C)(C)OC2.
What is the InChIKey of (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone?
The InChIKey is QJOTXWZJSRMGBN-YCWRTCEPSA-N. The full InChI is InChI=1S/C34H44N4O7/c1-20(2)25-17-29(39)34(18-43-33(5,6)44-19-34)14-13-23-9-10-24-11-12-26(36-28(24)16-23)22(4)45-32(42)27-8-7-15-38(37-27)31(41)21(3)35-30(25)40/h9-14,16,20-22,25,27,37H,7-8,15,17-19H2,1-6H3,(H,35,40)/b14-13+/t21-,22+,25-,27-/m0/s1.
What are the key properties of (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone?
(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone has a molecular weight of 620.75 g/mol, XLogP of 3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone is sourced from PubChem (CID 158803089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).