17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one

C40H68O10 — CID 67678650

IUPAC17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one
SMILESCCOC1CC23CCC(C)(O2)C2CCC(CC)(O2)C2OC(CC2C)C2OC(OCC)(COC(=O)C(C)C(OC)C(C)C(O3)C1C)C(C)CC2C
InChIInChI=1S/C40H68O10/c1-12-38-16-15-31(47-38)37(10)17-18-39(50-37)21-30(43-13-2)26(7)34(48-39)27(8)33(42-11)28(9)36(41)44-22-40(45-14-3)25(6)19-23(4)32(49-40)29-20-24(5)35(38)46-29/h23-35H,12-22H2,1-11H3
InChIKeyXICMQOYUMMUUKP-UHFFFAOYSA-N
MW708.97 g/mol
LogP6.84
Rot. Bonds6

About 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one

17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one (PubChem CID 67678650) has the molecular formula C40H68O10 and a molecular weight of 708.97 g/mol. Its IUPAC name is 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one.

Molecular Properties

Compound Name17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one
PubChem CID67678650
Molecular FormulaC40H68O10
Molecular Weight708.97 g/mol
Exact Mass708.48
IUPAC Name17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one
SMILESCCOC1CC23CCC(C)(O2)C2CCC(CC)(O2)C2OC(CC2C)C2OC(OCC)(COC(=O)C(C)C(OC)C(C)C(O3)C1C)C(C)CC2C
InChIInChI=1S/C40H68O10/c1-12-38-16-15-31(47-38)37(10)17-18-39(50-37)21-30(43-13-2)26(7)34(48-39)27(8)33(42-11)28(9)36(41)44-22-40(45-14-3)25(6)19-23(4)32(49-40)29-20-24(5)35(38)46-29/h23-35H,12-22H2,1-11H3
InChIKeyXICMQOYUMMUUKP-UHFFFAOYSA-N
XLogP6.84
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one?
The IUPAC name of 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one (CID 67678650) is 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one.
What is the SMILES notation for 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one?
The canonical SMILES for 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one is CCOC1CC23CCC(C)(O2)C2CCC(CC)(O2)C2OC(CC2C)C2OC(OCC)(COC(=O)C(C)C(OC)C(C)C(O3)C1C)C(C)CC2C.
What is the InChIKey of 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one?
The InChIKey is XICMQOYUMMUUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68O10/c1-12-38-16-15-31(47-38)37(10)17-18-39(50-37)21-30(43-13-2)26(7)34(48-39)27(8)33(42-11)28(9)36(41)44-22-40(45-14-3)25(6)19-23(4)32(49-40)29-20-24(5)35(38)46-29/h23-35H,12-22H2,1-11H3.
What are the key properties of 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one?
17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one has a molecular weight of 708.97 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17,26-diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one is sourced from PubChem (CID 67678650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).