(18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone

C31H40N6O7 — CID 170591116

IUPAC(18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
SMILESCC1NC(=O)C(C(C)C)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)N(C)N(C)C(=O)C3CCCN(N3)C1=O)COCOC2
InChIInChI=1S/C31H40N6O7/c1-19(2)26-27(38)32-20(3)28(39)37-14-6-7-23(34-37)29(40)36(5)35(4)25-11-10-22-9-8-21(15-24(22)33-25)12-13-31(30(41)44-26)16-42-18-43-17-31/h8-13,15,19-20,23,26,34H,6-7,14,16-18H2,1-5H3,(H,32,38)/b13-12+
InChIKeyZPOGVPOFYQKKFX-OUKQBFOZSA-N
MW608.70 g/mol
LogP1.63
Rot. Bonds1

About (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone

(18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[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 170591116) has the molecular formula C31H40N6O7 and a molecular weight of 608.70 g/mol. Its IUPAC name is (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[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(18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
PubChem CID170591116
Molecular FormulaC31H40N6O7
Molecular Weight608.70 g/mol
Exact Mass608.30
IUPAC Name(18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
SMILESCC1NC(=O)C(C(C)C)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)N(C)N(C)C(=O)C3CCCN(N3)C1=O)COCOC2
InChIInChI=1S/C31H40N6O7/c1-19(2)26-27(38)32-20(3)28(39)37-14-6-7-23(34-37)29(40)36(5)35(4)25-11-10-22-9-8-21(15-24(22)33-25)12-13-31(30(41)44-26)16-42-18-43-17-31/h8-13,15,19-20,23,26,34H,6-7,14,16-18H2,1-5H3,(H,32,38)/b13-12+
InChIKeyZPOGVPOFYQKKFX-OUKQBFOZSA-N
XLogP1.63
TPSA142.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[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

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Frequently Asked Questions

What is the IUPAC name of (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[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 (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone (CID 170591116) is (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[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 (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[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 (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone is CC1NC(=O)C(C(C)C)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)N(C)N(C)C(=O)C3CCCN(N3)C1=O)COCOC2.
What is the InChIKey of (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[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 ZPOGVPOFYQKKFX-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H40N6O7/c1-19(2)26-27(38)32-20(3)28(39)37-14-6-7-23(34-37)29(40)36(5)35(4)25-11-10-22-9-8-21(15-24(22)33-25)12-13-31(30(41)44-26)16-42-18-43-17-31/h8-13,15,19-20,23,26,34H,6-7,14,16-18H2,1-5H3,(H,32,38)/b13-12+.
What are the key properties of (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone?
(18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[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 608.70 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (18'E)-2',3',11'-trimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-2,3,9,12,26,29-hexazatetracyclo[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 170591116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).