(1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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

C40H58O11 — CID 58174708

About (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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

(1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 58174708) has the molecular formula C40H58O11 and a molecular weight of 714.89 g/mol. Its IUPAC name is (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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: (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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: 58174708
• Molecular Formula: C40H58O11
• Molecular Weight: 714.89 g/mol
• Exact Mass: 714.40
• IUPAC Name: (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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@@]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]3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CO)[C@@H]3C
• InChI: InChI=1S/C40H58O11/c1-19-11-25-5-7-29-20(2)12-27(44-29)9-10-40-17-34-36(50-40)37-38(49-34)39(51-40)35-30(48-37)8-6-26(46-35)13-23(42)14-28-22(4)31(15-24(43)18-41)47-33(28)16-32(45-25)21(19)3/h19,22,24-39,41,43H,2-3,5-18H2,1,4H3/t19-,22-,24+,25?,26?,27?,28-,29+,30+,31-,32-,33?,34-,35+,36?,37+,38-,39+,40+/m1/s1
• InChIKey: RNVPLCHIFFGXFJ-ZRUDCNAQSA-N
• XLogP: 4.09
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.89
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
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 (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 58174708) is (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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@@]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]3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CO)[C@@H]3C.

What is the InChIKey of (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 RNVPLCHIFFGXFJ-ZRUDCNAQSA-N. The full InChI is InChI=1S/C40H58O11/c1-19-11-25-5-7-29-20(2)12-27(44-29)9-10-40-17-34-36(50-40)37-38(49-34)39(51-40)35-30(48-37)8-6-26(46-35)13-23(42)14-28-22(4)31(15-24(43)18-41)47-33(28)16-32(45-25)21(19)3/h19,22,24-39,41,43H,2-3,5-18H2,1,4H3/t19-,22-,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 (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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?

(1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 714.89 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 58174708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).