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 76787491

About 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

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 76787491) has the molecular formula C26H19N7O8 and a molecular weight of 557.48 g/mol. Its IUPAC name is 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: 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: 76787491
• Molecular Formula: C26H19N7O8
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.13
• IUPAC Name: 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
• SMILES: CC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C=CC(O)c2coc(n2)-c2coc(n2)-c2coc1n2
• InChI: 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)
• InChIKey: OVGRCCJHISEZBF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 205.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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 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 76787491) is 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 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 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=CC(O)c2coc(n2)-c2coc(n2)-c2coc1n2.

What is the InChIKey of 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-UHFFFAOYSA-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).

What are the key properties of 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?

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 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 76787491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).