2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde

C40H58O11 — CID 130341315

IUPAC2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde
SMILESC=C1C(C)CC2CC[C@@H]3O[C@@H](CC[C@H]4OC5C(CC)OC6C(O4)[C@H]4OC(CCC4O[C@@H]56)CC(=O)CC4C(CC1O2)OC(CC=O)[C@@H]4OC)CC3=C
InChIInChI=1S/C40H58O11/c1-6-28-36-38-40(48-28)39-37-30(49-38)11-8-26(46-37)17-23(42)18-27-33(47-31(13-14-41)35(27)43-5)19-32-22(4)20(2)15-24(45-32)7-10-29-21(3)16-25(44-29)9-12-34(50-36)51-39/h14,20,24-40H,3-4,6-13,15-19H2,1-2,5H3/t20?,24?,25-,26?,27?,28?,29-,30?,31?,32?,33?,34-,35+,36?,37-,38-,39?,40?/m0/s1
InChIKeyYHRRDPIPORYSEV-HUBOPDQYSA-N
MW714.89 g/mol
LogP4.95
Rot. Bonds4

About 2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde

2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde (PubChem CID 130341315) has the molecular formula C40H58O11 and a molecular weight of 714.89 g/mol. Its IUPAC name is 2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde
PubChem CID130341315
Molecular FormulaC40H58O11
Molecular Weight714.89 g/mol
Exact Mass714.40
IUPAC Name2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde
SMILESC=C1C(C)CC2CC[C@@H]3O[C@@H](CC[C@H]4OC5C(CC)OC6C(O4)[C@H]4OC(CCC4O[C@@H]56)CC(=O)CC4C(CC1O2)OC(CC=O)[C@@H]4OC)CC3=C
InChIInChI=1S/C40H58O11/c1-6-28-36-38-40(48-28)39-37-30(49-38)11-8-26(46-37)17-23(42)18-27-33(47-31(13-14-41)35(27)43-5)19-32-22(4)20(2)15-24(45-32)7-10-29-21(3)16-25(44-29)9-12-34(50-36)51-39/h14,20,24-40H,3-4,6-13,15-19H2,1-2,5H3/t20?,24?,25-,26?,27?,28?,29-,30?,31?,32?,33?,34-,35+,36?,37-,38-,39?,40?/m0/s1
InChIKeyYHRRDPIPORYSEV-HUBOPDQYSA-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-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde?
The IUPAC name of 2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde (CID 130341315) is 2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde?
The canonical SMILES for 2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde is C=C1C(C)CC2CC[C@@H]3O[C@@H](CC[C@H]4OC5C(CC)OC6C(O4)[C@H]4OC(CCC4O[C@@H]56)CC(=O)CC4C(CC1O2)OC(CC=O)[C@@H]4OC)CC3=C.
What is the InChIKey of 2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde?
The InChIKey is YHRRDPIPORYSEV-HUBOPDQYSA-N. The full InChI is InChI=1S/C40H58O11/c1-6-28-36-38-40(48-28)39-37-30(49-38)11-8-26(46-37)17-23(42)18-27-33(47-31(13-14-41)35(27)43-5)19-32-22(4)20(2)15-24(45-32)7-10-29-21(3)16-25(44-29)9-12-34(50-36)51-39/h14,20,24-40H,3-4,6-13,15-19H2,1-2,5H3/t20?,24?,25-,26?,27?,28?,29-,30?,31?,32?,33?,34-,35+,36?,37-,38-,39?,40?/m0/s1.
What are the key properties of 2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde?
2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-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-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde is sourced from PubChem (CID 130341315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).