2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C31H41N5O5 — CID 123429691

IUPAC2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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)C(C)(C)C=Cc2ccc3ccc(nc3c2)C(C)N(C)C(=O)C2CCCN(N2)C1=O
InChIInChI=1S/C31H41N5O5/c1-18(2)26-27(37)32-19(3)28(38)36-16-8-9-24(34-36)29(39)35(7)20(4)23-13-12-22-11-10-21(17-25(22)33-23)14-15-31(5,6)30(40)41-26/h10-15,17-20,24,26,34H,8-9,16H2,1-7H3,(H,32,37)
InChIKeyJTAJJIAQVNGLTC-UHFFFAOYSA-N
MW563.70 g/mol
LogP3.38
Rot. Bonds1

About 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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 123429691) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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 Name2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
PubChem CID123429691
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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)C(C)(C)C=Cc2ccc3ccc(nc3c2)C(C)N(C)C(=O)C2CCCN(N2)C1=O
InChIInChI=1S/C31H41N5O5/c1-18(2)26-27(37)32-19(3)28(38)36-16-8-9-24(34-36)29(39)35(7)20(4)23-13-12-22-11-10-21(17-25(22)33-23)14-15-31(5,6)30(40)41-26/h10-15,17-20,24,26,34H,8-9,16H2,1-7H3,(H,32,37)
InChIKeyJTAJJIAQVNGLTC-UHFFFAOYSA-N
XLogP3.38
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 123429691) is 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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)C(C)(C)C=Cc2ccc3ccc(nc3c2)C(C)N(C)C(=O)C2CCCN(N2)C1=O.
What is the InChIKey of 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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 JTAJJIAQVNGLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-18(2)26-27(37)32-19(3)28(38)36-16-8-9-24(34-36)29(39)35(7)20(4)23-13-12-22-11-10-21(17-25(22)33-23)14-15-31(5,6)30(40)41-26/h10-15,17-20,24,26,34H,8-9,16H2,1-7H3,(H,32,37).
What are the key properties of 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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 563.70 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,11,17,17-pentamethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[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 123429691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).