(26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one

C26H19N7O8 — CID 58443551

IUPAC(26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one
SMILESCC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C(O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C26H19N7O8/c1-11(2)20-26-32-17(10-41-26)25-31-15(8-40-25)23-28-12(5-37-23)18(34)3-4-19-27-14(7-36-19)22-30-16(9-39-22)24-29-13(6-38-24)21(35)33-20/h3-11,18,20,34H,1-2H3,(H,33,35)/b4-3+
InChIKeyOVGRCCJHISEZBF-ONEGZZNKSA-N
MW557.48 g/mol
LogP4.47
Rot. Bonds1

About (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one

(26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one (PubChem CID 58443551) has the molecular formula C26H19N7O8 and a molecular weight of 557.48 g/mol. Its IUPAC name is (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one.

Molecular Properties

Compound Name(26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one
PubChem CID58443551
Molecular FormulaC26H19N7O8
Molecular Weight557.48 g/mol
Exact Mass557.13
IUPAC Name(26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one
SMILESCC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C(O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C26H19N7O8/c1-11(2)20-26-32-17(10-41-26)25-31-15(8-40-25)23-28-12(5-37-23)18(34)3-4-19-27-14(7-36-19)22-30-16(9-39-22)24-29-13(6-38-24)21(35)33-20/h3-11,18,20,34H,1-2H3,(H,33,35)/b4-3+
InChIKeyOVGRCCJHISEZBF-ONEGZZNKSA-N
XLogP4.47
TPSA205.51 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one 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 (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one?
The IUPAC name of (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one (CID 58443551) is (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one.
What is the SMILES notation for (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one?
The canonical SMILES for (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one is CC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C(O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one?
The InChIKey is OVGRCCJHISEZBF-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H19N7O8/c1-11(2)20-26-32-17(10-41-26)25-31-15(8-40-25)23-28-12(5-37-23)18(34)3-4-19-27-14(7-36-19)22-30-16(9-39-22)24-29-13(6-38-24)21(35)33-20/h3-11,18,20,34H,1-2H3,(H,33,35)/b4-3+.
What are the key properties of (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one?
(26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one has a molecular weight of 557.48 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (26E)-25-hydroxy-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,26,28(31)-tridecaen-10-one is sourced from PubChem (CID 58443551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).