(3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one

C40H59NO10 — CID 130341390

About (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one

(3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one (PubChem CID 130341390) has the molecular formula C40H59NO10 and a molecular weight of 713.91 g/mol. Its IUPAC name is (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one.

Molecular Properties

• Compound Name: (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one
• PubChem CID: 130341390
• Molecular Formula: C40H59NO10
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.41
• IUPAC Name: (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one
• SMILES: C=C1CC2CC[C@@]34CC5O[C@H]6C(O3)[C@H]3O[C@H](CCC3O[C@H]6C5O4)CC(=O)CC3[C@H](C[C@H]4OC(CCC1O2)CC(C)C4=C)O[C@H](CCCN)[C@@H]3OC
• InChI: InChI=1S/C40H59NO10/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,2-3,5-19,41H2,1,4H3/t20?,24?,25-,26?,27?,28?,29-,30?,31-,32+,33?,34-,35+,36?,37+,38-,39?,40+/m1/s1
• InChIKey: RUWWZNPJTICOJR-PWIXBKSZSA-N
• XLogP: 4.47
• TPSA: 126.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	4.47
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 (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one?

The IUPAC name of (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one (CID 130341390) is (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one.

What is the SMILES notation for (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one?

The canonical SMILES for (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one is C=C1CC2CC[C@@]34CC5O[C@H]6C(O3)[C@H]3O[C@H](CCC3O[C@H]6C5O4)CC(=O)CC3[C@H](C[C@H]4OC(CCC1O2)CC(C)C4=C)O[C@H](CCCN)[C@@H]3OC.

What is the InChIKey of (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one?

The InChIKey is RUWWZNPJTICOJR-PWIXBKSZSA-N. The full InChI is InChI=1S/C40H59NO10/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,2-3,5-19,41H2,1,4H3/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 (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one?

(3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one has a molecular weight of 713.91 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,16R,18S,20R,21R,26R,31R,35R,36S)-20-(3-aminopropyl)-21-methoxy-14-methyl-8,15-dimethylidene-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-24-one is sourced from PubChem (CID 130341390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).