2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde

C40H58O11 — CID 139543809

IUPAC2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde
SMILESC=C1CC2CCC34CC5OC(C(O3)C3CCCC(CC(=O)CC6C(CC7OC(CCC1O2)CC(C)C7=C)OC(CC=O)C6OC)O3)C(OC)C5O4
InChIInChI=1S/C40H58O11/c1-21-15-26-9-10-29-22(2)16-27(45-29)11-13-40-20-34-37(51-40)38(44-5)39(49-34)36(50-40)30-8-6-7-25(46-30)17-24(42)18-28-33(19-32(47-26)23(21)3)48-31(12-14-41)35(28)43-4/h14,21,25-39H,2-3,6-13,15-20H2,1,4-5H3
InChIKeySGTVDMTUFUETFN-UHFFFAOYSA-N
MW714.89 g/mol
LogP4.95
Rot. Bonds4

About 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde

2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde (PubChem CID 139543809) has the molecular formula C40H58O11 and a molecular weight of 714.89 g/mol. Its IUPAC name is 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde
PubChem CID139543809
Molecular FormulaC40H58O11
Molecular Weight714.89 g/mol
Exact Mass714.40
IUPAC Name2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde
SMILESC=C1CC2CCC34CC5OC(C(O3)C3CCCC(CC(=O)CC6C(CC7OC(CCC1O2)CC(C)C7=C)OC(CC=O)C6OC)O3)C(OC)C5O4
InChIInChI=1S/C40H58O11/c1-21-15-26-9-10-29-22(2)16-27(45-29)11-13-40-20-34-37(51-40)38(44-5)39(49-34)36(50-40)30-8-6-7-25(46-30)17-24(42)18-28-33(19-32(47-26)23(21)3)48-31(12-14-41)35(28)43-4/h14,21,25-39H,2-3,6-13,15-20H2,1,4-5H3
InChIKeySGTVDMTUFUETFN-UHFFFAOYSA-N
XLogP4.95
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde?
The IUPAC name of 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde (CID 139543809) is 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde is C=C1CC2CCC34CC5OC(C(O3)C3CCCC(CC(=O)CC6C(CC7OC(CCC1O2)CC(C)C7=C)OC(CC=O)C6OC)O3)C(OC)C5O4.
What is the InChIKey of 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde?
The InChIKey is SGTVDMTUFUETFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O11/c1-21-15-26-9-10-29-22(2)16-27(45-29)11-13-40-20-34-37(51-40)38(44-5)39(49-34)36(50-40)30-8-6-7-25(46-30)17-24(42)18-28-33(19-32(47-26)23(21)3)48-31(12-14-41)35(28)43-4/h14,21,25-39H,2-3,6-13,15-20H2,1,4-5H3.
What are the key properties of 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde?
2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde has a molecular weight of 714.89 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde is sourced from PubChem (CID 139543809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).