8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone

C36H56O10 — CID 67678703

IUPAC8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone
SMILESCCC12CCC(O1)C1(C)CCC3(CC(=O)C(C)C(O3)C(C)C(OC)C(C)C(=O)OCC(=O)C(C)CC(C)C(=O)C3CC(C)C2O3)O1
InChIInChI=1S/C36H56O10/c1-10-35-12-11-28(44-35)34(8)13-14-36(46-34)17-25(37)22(5)31(45-36)23(6)30(41-9)24(7)33(40)42-18-26(38)19(2)15-20(3)29(39)27-16-21(4)32(35)43-27/h19-24,27-28,30-32H,10-18H2,1-9H3
InChIKeySBALNMTYGYHQPW-UHFFFAOYSA-N
MW648.83 g/mol
LogP5.01
Rot. Bonds2

About 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone

8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone (PubChem CID 67678703) has the molecular formula C36H56O10 and a molecular weight of 648.83 g/mol. Its IUPAC name is 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone.

Molecular Properties

Compound Name8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone
PubChem CID67678703
Molecular FormulaC36H56O10
Molecular Weight648.83 g/mol
Exact Mass648.39
IUPAC Name8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone
SMILESCCC12CCC(O1)C1(C)CCC3(CC(=O)C(C)C(O3)C(C)C(OC)C(C)C(=O)OCC(=O)C(C)CC(C)C(=O)C3CC(C)C2O3)O1
InChIInChI=1S/C36H56O10/c1-10-35-12-11-28(44-35)34(8)13-14-36(46-34)17-25(37)22(5)31(45-36)23(6)30(41-9)24(7)33(40)42-18-26(38)19(2)15-20(3)29(39)27-16-21(4)32(35)43-27/h19-24,27-28,30-32H,10-18H2,1-9H3
InChIKeySBALNMTYGYHQPW-UHFFFAOYSA-N
XLogP5.01
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone?
The IUPAC name of 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone (CID 67678703) is 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone.
What is the SMILES notation for 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone?
The canonical SMILES for 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone is CCC12CCC(O1)C1(C)CCC3(CC(=O)C(C)C(O3)C(C)C(OC)C(C)C(=O)OCC(=O)C(C)CC(C)C(=O)C3CC(C)C2O3)O1.
What is the InChIKey of 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone?
The InChIKey is SBALNMTYGYHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O10/c1-10-35-12-11-28(44-35)34(8)13-14-36(46-34)17-25(37)22(5)31(45-36)23(6)30(41-9)24(7)33(40)42-18-26(38)19(2)15-20(3)29(39)27-16-21(4)32(35)43-27/h19-24,27-28,30-32H,10-18H2,1-9H3.
What are the key properties of 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone?
8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone has a molecular weight of 648.83 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone is sourced from PubChem (CID 67678703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).