(1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol

C42H55NO6 — CID 11960149

About (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol

(1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol (PubChem CID 11960149) has the molecular formula C42H55NO6 and a molecular weight of 669.90 g/mol. Its IUPAC name is (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol.

Molecular Properties

• Compound Name: (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol
• PubChem CID: 11960149
• Molecular Formula: C42H55NO6
• Molecular Weight: 669.90 g/mol
• Exact Mass: 669.40
• IUPAC Name: (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol
• SMILES: CC(C)=C[C@H]1O[C@@H]2[C@H](OC3CC[C@@]4(C)[C@@](O)(CCC5Cc6c([nH]c7ccc8c(c67)C[C@@H]6C(=C8)C(C)(C)OC6(C)C)[C@@]54C)[C@]34O[C@@H]24)C(C)(C)O1
• InChI: InChI=1S/C42H55NO6/c1-21(2)17-30-46-32-34(38(7,8)47-30)45-29-14-15-39(9)40(10)23(13-16-41(39,44)42(29)35(32)48-42)19-25-31-24-20-27-26(36(3,4)49-37(27,5)6)18-22(24)11-12-28(31)43-33(25)40/h11-12,17-18,23,27,29-30,32,34-35,43-44H,13-16,19-20H2,1-10H3/t23?,27-,29?,30+,32-,34+,35+,39-,40-,41+,42+/m1/s1
• InChIKey: PHZLSOAXIBEKNE-KLOUEFQXSA-N
• XLogP: 7.46
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.90
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol?

The IUPAC name of (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol (CID 11960149) is (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol.

What is the SMILES notation for (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol?

The canonical SMILES for (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol is CC(C)=C[C@H]1O[C@@H]2[C@H](OC3CC[C@@]4(C)[C@@](O)(CCC5Cc6c([nH]c7ccc8c(c67)C[C@@H]6C(=C8)C(C)(C)OC6(C)C)[C@@]54C)[C@]34O[C@@H]24)C(C)(C)O1.

What is the InChIKey of (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol?

The InChIKey is PHZLSOAXIBEKNE-KLOUEFQXSA-N. The full InChI is InChI=1S/C42H55NO6/c1-21(2)17-30-46-32-34(38(7,8)47-30)45-29-14-15-39(9)40(10)23(13-16-41(39,44)42(29)35(32)48-42)19-25-31-24-20-27-26(36(3,4)49-37(27,5)6)18-22(24)11-12-28(31)43-33(25)40/h11-12,17-18,23,27,29-30,32,34-35,43-44H,13-16,19-20H2,1-10H3/t23?,27-,29?,30+,32-,34+,35+,39-,40-,41+,42+/m1/s1.

What are the key properties of (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol?

(1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol has a molecular weight of 669.90 g/mol, XLogP of 7.46, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol is sourced from PubChem (CID 11960149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).