(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide

C81H121I4N2O23- — CID 157400739

About (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide

(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide (PubChem CID 157400739) has the molecular formula C81H121I4N2O23- and a molecular weight of 1998.47 g/mol. Its IUPAC name is (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide.

Molecular Properties

• Compound Name: (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide
• PubChem CID: 157400739
• Molecular Formula: C81H121I4N2O23-
• Molecular Weight: 1998.47 g/mol
• Exact Mass: 1997.45
• IUPAC Name: (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide
• SMILES: C=C1CC2CC[C@@]34C[C@H]5O[C@H]6C(O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(O)CN)[C@@H]3C.C=C1CC2CC[C@@]34C[C@H]5O[C@H]6C(O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(O)C[N+](=O)[O-])[C@@H]3C.CO.I.I[I-]I
• InChI: InChI=1S/C40H57NO12.C40H59NO10.CH4O.I3.HI/c1-19-11-25-5-7-29-20(2)12-27(46-29)9-10-40-17-34-36(52-40)37-38(51-34)39(53-40)35-30(50-37)8-6-26(48-35)13-23(42)14-28-22(4)31(15-24(43)18-41(44)45)49-33(28)16-32(47-25)21(19)3;1-19-11-25-5-7-29-20(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;1-2;1-3-2;/h19,22,24-39,43H,2-3,5-18H2,1,4H3;19,22,24-39,43H,2-3,5-18,41H2,1,4H3;2H,1H3;;1H/q;;;-1;/t2*19-,22-,24?,25?,26-,27?,28-,29+,30+,31-,32-,33?,34-,35+,36+,37+,38-,39?,40+;;;/m11.../s1
• InChIKey: OEXYBYHDZKUXOF-YJNAACTOSA-N
• XLogP: 7.44
• TPSA: 311.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.47
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide?

The IUPAC name of (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide (CID 157400739) is (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide.

What is the SMILES notation for (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide?

The canonical SMILES for (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide is C=C1CC2CC[C@@]34C[C@H]5O[C@H]6C(O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(O)CN)[C@@H]3C.C=C1CC2CC[C@@]34C[C@H]5O[C@H]6C(O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(O)C[N+](=O)[O-])[C@@H]3C.CO.I.I[I-]I.

What is the InChIKey of (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide?

The InChIKey is OEXYBYHDZKUXOF-YJNAACTOSA-N. The full InChI is InChI=1S/C40H57NO12.C40H59NO10.CH4O.I3.HI/c1-19-11-25-5-7-29-20(2)12-27(46-29)9-10-40-17-34-36(52-40)37-38(51-34)39(53-40)35-30(50-37)8-6-26(48-35)13-23(42)14-28-22(4)31(15-24(43)18-41(44)45)49-33(28)16-32(47-25)21(19)3;1-19-11-25-5-7-29-20(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;1-2;1-3-2;/h19,22,24-39,43H,2-3,5-18H2,1,4H3;19,22,24-39,43H,2-3,5-18,41H2,1,4H3;2H,1H3;;1H/q;;;-1;/t2*19-,22-,24?,25?,26-,27?,28-,29+,30+,31-,32-,33?,34-,35+,36+,37+,38-,39?,40+;;;/m11.../s1.

What are the key properties of (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide?

(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide has a molecular weight of 1998.47 g/mol, XLogP of 7.44, 7 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(3-amino-2-hydroxypropyl)-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;(3S,9S,14R,16R,20R,21R,22R,26R,29S,31R,32S,33R,35R,36S)-20-(2-hydroxy-3-nitropropyl)-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;methanol;triiodide;hydroiodide is sourced from PubChem (CID 157400739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).