3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile

C40H55NO10 — CID 130341645

About 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile

3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile (PubChem CID 130341645) has the molecular formula C40H55NO10 and a molecular weight of 709.88 g/mol. Its IUPAC name is 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile
• PubChem CID: 130341645
• Molecular Formula: C40H55NO10
• Molecular Weight: 709.88 g/mol
• Exact Mass: 709.38
• IUPAC Name: 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile
• SMILES: C=C1CC2CC[C@@]34C[C@H]5O[C@H]6C(O3)[C@H]3OC(CCC3O[C@H]6C5O4)CC(=O)CC3[C@H](C[C@H]4OC(CCC1O2)CC(C)C4=C)O[C@H](CCC#N)[C@@H]3OC
• InChI: InChI=1S/C40H55NO10/c1-20-14-24-7-9-28-21(2)15-26(44-28)11-12-40-19-33-36(50-40)37-38(49-33)39(51-40)35-30(48-37)10-8-25(46-35)16-23(42)17-27-32(18-31(45-24)22(20)3)47-29(6-5-13-41)34(27)43-4/h20,24-39H,2-3,5-12,14-19H2,1,4H3/t20?,24?,25?,26?,27?,28?,29-,30?,31-,32+,33-,34-,35+,36?,37+,38-,39?,40+/m1/s1
• InChIKey: AUWXZYJZQHHKGL-WBJYGUIUSA-N
• XLogP: 5.03
• TPSA: 123.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.88
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile?

The IUPAC name of 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile (CID 130341645) is 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile.

What is the SMILES notation for 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile?

The canonical SMILES for 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile is C=C1CC2CC[C@@]34C[C@H]5O[C@H]6C(O3)[C@H]3OC(CCC3O[C@H]6C5O4)CC(=O)CC3[C@H](C[C@H]4OC(CCC1O2)CC(C)C4=C)O[C@H](CCC#N)[C@@H]3OC.

What is the InChIKey of 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile?

The InChIKey is AUWXZYJZQHHKGL-WBJYGUIUSA-N. The full InChI is InChI=1S/C40H55NO10/c1-20-14-24-7-9-28-21(2)15-26(44-28)11-12-40-19-33-36(50-40)37-38(49-33)39(51-40)35-30(48-37)10-8-25(46-35)16-23(42)17-27-32(18-31(45-24)22(20)3)47-29(6-5-13-41)34(27)43-4/h20,24-39H,2-3,5-12,14-19H2,1,4H3/t20?,24?,25?,26?,27?,28?,29-,30?,31-,32+,33-,34-,35+,36?,37+,38-,39?,40+/m1/s1.

What are the key properties of 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile?

3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile has a molecular weight of 709.88 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,16R,18S,20R,21R,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propanenitrile is sourced from PubChem (CID 130341645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).