2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione

C48H61NO13 — CID 140833248

About 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione

2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione (PubChem CID 140833248) has the molecular formula C48H61NO13 and a molecular weight of 860.01 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione
• PubChem CID: 140833248
• Molecular Formula: C48H61NO13
• Molecular Weight: 860.01 g/mol
• Exact Mass: 859.41
• IUPAC Name: 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione
• SMILES: C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)OC(C[C@H](O)CN1C(=O)c2ccccc2C1=O)[C@@H]3OC
• InChI: InChI=1S/C48H61NO13/c1-23-15-28-9-11-34-24(2)16-30(55-34)13-14-48-21-39-42(61-48)43-44(60-39)45(62-48)41-35(59-43)12-10-29(57-41)17-26(50)18-33-37(20-36(56-28)25(23)3)58-38(40(33)54-4)19-27(51)22-49-46(52)31-7-5-6-8-32(31)47(49)53/h5-8,23,27-30,33-45,51H,2-3,9-22H2,1,4H3/t23-,27+,28+,29?,30+,33+,34?,35+,36?,37+,38?,39+,40-,41+,42?,43+,44-,45+,48+/m1/s1
• InChIKey: GNEIBGXLPUVIHR-UEAWYKORSA-N
• XLogP: 4.78
• TPSA: 157.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.01
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione (CID 140833248) is 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione is C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)OC(C[C@H](O)CN1C(=O)c2ccccc2C1=O)[C@@H]3OC.

What is the InChIKey of 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione?

The InChIKey is GNEIBGXLPUVIHR-UEAWYKORSA-N. The full InChI is InChI=1S/C48H61NO13/c1-23-15-28-9-11-34-24(2)16-30(55-34)13-14-48-21-39-42(61-48)43-44(60-39)45(62-48)41-35(59-43)12-10-29(57-41)17-26(50)18-33-37(20-36(56-28)25(23)3)58-38(40(33)54-4)19-27(51)22-49-46(52)31-7-5-6-8-32(31)47(49)53/h5-8,23,27-30,33-45,51H,2-3,9-22H2,1,4H3/t23-,27+,28+,29?,30+,33+,34?,35+,36?,37+,38?,39+,40-,41+,42?,43+,44-,45+,48+/m1/s1.

What are the key properties of 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione?

2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione has a molecular weight of 860.01 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,33S,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]propyl]isoindole-1,3-dione is sourced from PubChem (CID 140833248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).