12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione

C28H24N8O8 — CID 15984108

IUPAC12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione
SMILESCC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C(C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C28H24N8O8/c1-11(2)19-27-33-17(9-43-27)25-31-16(7-41-25)24-30-14(6-40-24)22(38)36-20(12(3)4)28-34-18(10-44-28)26-32-15(8-42-26)23-29-13(5-39-23)21(37)35-19/h5-12,19-20H,1-4H3,(H,35,37)(H,36,38)
InChIKeyLUOLBKPMSHODHB-UHFFFAOYSA-N
MW600.55 g/mol
LogP4.85
Rot. Bonds2

About 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione

12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione (PubChem CID 15984108) has the molecular formula C28H24N8O8 and a molecular weight of 600.55 g/mol. Its IUPAC name is 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione.

Molecular Properties

Compound Name12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione
PubChem CID15984108
Molecular FormulaC28H24N8O8
Molecular Weight600.55 g/mol
Exact Mass600.17
IUPAC Name12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione
SMILESCC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C(C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C28H24N8O8/c1-11(2)19-27-33-17(9-43-27)25-31-16(7-41-25)24-30-14(6-40-24)22(38)36-20(12(3)4)28-34-18(10-44-28)26-32-15(8-42-26)23-29-13(5-39-23)21(37)35-19/h5-12,19-20H,1-4H3,(H,35,37)(H,36,38)
InChIKeyLUOLBKPMSHODHB-UHFFFAOYSA-N
XLogP4.85
TPSA214.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione?
The IUPAC name of 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione (CID 15984108) is 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione.
What is the SMILES notation for 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione?
The canonical SMILES for 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione is CC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C(C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione?
The InChIKey is LUOLBKPMSHODHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O8/c1-11(2)19-27-33-17(9-43-27)25-31-16(7-41-25)24-30-14(6-40-24)22(38)36-20(12(3)4)28-34-18(10-44-28)26-32-15(8-42-26)23-29-13(5-39-23)21(37)35-19/h5-12,19-20H,1-4H3,(H,35,37)(H,36,38).
What are the key properties of 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione?
12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione has a molecular weight of 600.55 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 12,27-di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione is sourced from PubChem (CID 15984108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).