(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene

C40H44N4O+2 — CID 5281386

IUPAC(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene
SMILESC/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C/C)c7ccccc7N7C=C([C@H]1C[C@@H]32)[C@]54O[C@@]679
InChIInChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1
InChIKeyDWELRYDMYVJVSL-TUHIATKQSA-N
MW596.82 g/mol
LogP6.10
Rot. Bonds

About (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene

(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene (PubChem CID 5281386) has the molecular formula C40H44N4O+2 and a molecular weight of 596.82 g/mol. Its IUPAC name is (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene.

Molecular Properties

Compound Name(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene
PubChem CID5281386
Molecular FormulaC40H44N4O+2
Molecular Weight596.82 g/mol
Exact Mass596.35
IUPAC Name(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene
SMILESC/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C/C)c7ccccc7N7C=C([C@H]1C[C@@H]32)[C@]54O[C@@]679
InChIInChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1
InChIKeyDWELRYDMYVJVSL-TUHIATKQSA-N
XLogP6.10
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene?
The IUPAC name of (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene (CID 5281386) is (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene.
What is the SMILES notation for (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene?
The canonical SMILES for (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene is C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C/C)c7ccccc7N7C=C([C@H]1C[C@@H]32)[C@]54O[C@@]679.
What is the InChIKey of (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene?
The InChIKey is DWELRYDMYVJVSL-TUHIATKQSA-N. The full InChI is InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1.
What are the key properties of (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene?
(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene has a molecular weight of 596.82 g/mol, XLogP of 6.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene is sourced from PubChem (CID 5281386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).