[(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate

C39H51NO8 — CID 11959964

About [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate

[(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate (PubChem CID 11959964) has the molecular formula C39H51NO8 and a molecular weight of 661.84 g/mol. Its IUPAC name is [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate
• PubChem CID: 11959964
• Molecular Formula: C39H51NO8
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.36
• IUPAC Name: [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](C(C)(C)O)OC2CC[C@@]3(C)[C@@](O)(CCC4Cc5c([nH]c6ccc7c(c56)C[C@@H]5[C@@H](C7=O)C(C)(C)OC5(C)C)[C@@]43C)[C@]23O[C@@H]13
• InChI: InChI=1S/C39H51NO8/c1-18(41)45-29-31(33(2,3)43)46-25-13-14-36(8)37(9)19(12-15-38(36,44)39(25)32(29)47-39)16-22-26-21-17-23-27(35(6,7)48-34(23,4)5)28(42)20(21)10-11-24(26)40-30(22)37/h10-11,19,23,25,27,29,31-32,40,43-44H,12-17H2,1-9H3/t19?,23-,25?,27+,29-,31+,32+,36-,37-,38+,39+/m1/s1
• InChIKey: YOBAYNHGOOTZDS-ZYGBWZAZSA-N
• XLogP: 5.09
• TPSA: 130.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate?

The IUPAC name of [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate (CID 11959964) is [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate.

What is the SMILES notation for [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate?

The canonical SMILES for [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate is CC(=O)O[C@@H]1[C@@H](C(C)(C)O)OC2CC[C@@]3(C)[C@@](O)(CCC4Cc5c([nH]c6ccc7c(c56)C[C@@H]5[C@@H](C7=O)C(C)(C)OC5(C)C)[C@@]43C)[C@]23O[C@@H]13.

What is the InChIKey of [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate?

The InChIKey is YOBAYNHGOOTZDS-ZYGBWZAZSA-N. The full InChI is InChI=1S/C39H51NO8/c1-18(41)45-29-31(33(2,3)43)46-25-13-14-36(8)37(9)19(12-15-38(36,44)39(25)32(29)47-39)16-22-26-21-17-23-27(35(6,7)48-34(23,4)5)28(42)20(21)10-11-24(26)40-30(22)37/h10-11,19,23,25,27,29,31-32,40,43-44H,12-17H2,1-9H3/t19?,23-,25?,27+,29-,31+,32+,36-,37-,38+,39+/m1/s1.

What are the key properties of [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate?

[(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate has a molecular weight of 661.84 g/mol, XLogP of 5.09, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,8S,9R,10S,12S,13S,22R,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] acetate is sourced from PubChem (CID 11959964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).