2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid

C39H54O12 — CID 139543788

About 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid

2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid (PubChem CID 139543788) has the molecular formula C39H54O12 and a molecular weight of 714.85 g/mol. Its IUPAC name is 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid
• PubChem CID: 139543788
• Molecular Formula: C39H54O12
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.36
• IUPAC Name: 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid
• SMILES: C=C1CC2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)CC3C(C[C@H]4OC(CCC1O2)C[C@@H](C)C4=C)O[C@H](CC(=O)O)[C@@H]3OC
• InChI: InChI=1S/C39H54O12/c1-18-11-22-5-7-26-19(2)12-24(44-26)9-10-39-17-31-35(50-39)36-37(49-31)38(51-39)34-27(48-36)8-6-23(46-34)13-21(40)14-25-29(15-28(45-22)20(18)3)47-30(16-32(41)42)33(25)43-4/h18,22-31,33-38H,2-3,5-17H2,1,4H3,(H,41,42)/t18-,22?,23-,24?,25?,26?,27+,28-,29?,30-,31?,33-,34+,35+,36+,37-,38+,39+/m1/s1
• InChIKey: MMXLXZXUTSPLIE-PIDCZPOSSA-N
• XLogP: 4.20
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
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 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid?

The IUPAC name of 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid (CID 139543788) is 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid.

What is the SMILES notation for 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid?

The canonical SMILES for 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid is C=C1CC2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)CC3C(C[C@H]4OC(CCC1O2)C[C@@H](C)C4=C)O[C@H](CC(=O)O)[C@@H]3OC.

What is the InChIKey of 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid?

The InChIKey is MMXLXZXUTSPLIE-PIDCZPOSSA-N. The full InChI is InChI=1S/C39H54O12/c1-18-11-22-5-7-26-19(2)12-24(44-26)9-10-39-17-31-35(50-39)36-37(49-31)38(51-39)34-27(48-36)8-6-23(46-34)13-21(40)14-25-29(15-28(45-22)20(18)3)47-30(16-32(41)42)33(25)43-4/h18,22-31,33-38H,2-3,5-17H2,1,4H3,(H,41,42)/t18-,22?,23-,24?,25?,26?,27+,28-,29?,30-,31?,33-,34+,35+,36+,37-,38+,39+/m1/s1.

What are the key properties of 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid?

2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid has a molecular weight of 714.85 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid is sourced from PubChem (CID 139543788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).