(1S,8R,9R,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)-tetraene-8,22-diol

C42H57NO7 — CID 11960063

IUPAC(1S,8R,9R,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)-tetraene-8,22-diol
SMILESCC(C)=C[C@H]1O[C@@H]2[C@H](OC3CC[C@@]4(C)[C@@](O)(CCC5Cc6c([nH]c7ccc8c(c67)C[C@@H]6[C@H]([C@H]8O)C(C)(C)OC6(C)C)[C@@]54C)[C@]34O[C@@H]24)C(C)(C)O1
InChIInChI=1S/C42H57NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30-32,34-35,43-45H,13-16,18-19H2,1-10H3/t21?,25-,27?,28+,30-,31+,32-,34+,35+,39-,40-,41+,42+/m1/s1
InChIKeyFKKITQPOWHXHAX-RYHMJLSGSA-N
MW687.92 g/mol
LogP6.72
Rot. Bonds1

About (1S,8R,9R,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)-tetraene-8,22-diol

(1S,8R,9R,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)-tetraene-8,22-diol (PubChem CID 11960063) has the molecular formula C42H57NO7 and a molecular weight of 687.92 g/mol. Its IUPAC name is (1S,8R,9R,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)-tetraene-8,22-diol.

Molecular Properties

Compound Name(1S,8R,9R,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)-tetraene-8,22-diol
PubChem CID11960063
Molecular FormulaC42H57NO7
Molecular Weight687.92 g/mol
Exact Mass687.41
IUPAC Name(1S,8R,9R,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)-tetraene-8,22-diol
SMILESCC(C)=C[C@H]1O[C@@H]2[C@H](OC3CC[C@@]4(C)[C@@](O)(CCC5Cc6c([nH]c7ccc8c(c67)C[C@@H]6[C@H]([C@H]8O)C(C)(C)OC6(C)C)[C@@]54C)[C@]34O[C@@H]24)C(C)(C)O1
InChIInChI=1S/C42H57NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30-32,34-35,43-45H,13-16,18-19H2,1-10H3/t21?,25-,27?,28+,30-,31+,32-,34+,35+,39-,40-,41+,42+/m1/s1
InChIKeyFKKITQPOWHXHAX-RYHMJLSGSA-N
XLogP6.72
TPSA105.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.92
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,8R,9R,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)-tetraene-8,22-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,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)-tetraene-8,22-diol?
The IUPAC name of (1S,8R,9R,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)-tetraene-8,22-diol (CID 11960063) is (1S,8R,9R,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)-tetraene-8,22-diol.
What is the SMILES notation for (1S,8R,9R,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)-tetraene-8,22-diol?
The canonical SMILES for (1S,8R,9R,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)-tetraene-8,22-diol 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]6[C@H]([C@H]8O)C(C)(C)OC6(C)C)[C@@]54C)[C@]34O[C@@H]24)C(C)(C)O1.
What is the InChIKey of (1S,8R,9R,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)-tetraene-8,22-diol?
The InChIKey is FKKITQPOWHXHAX-RYHMJLSGSA-N. The full InChI is InChI=1S/C42H57NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30-32,34-35,43-45H,13-16,18-19H2,1-10H3/t21?,25-,27?,28+,30-,31+,32-,34+,35+,39-,40-,41+,42+/m1/s1.
What are the key properties of (1S,8R,9R,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)-tetraene-8,22-diol?
(1S,8R,9R,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)-tetraene-8,22-diol has a molecular weight of 687.92 g/mol, XLogP of 6.72, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,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)-tetraene-8,22-diol is sourced from PubChem (CID 11960063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).