(1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol

C40H48N4O2+2 — CID 5281362

IUPAC(1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
SMILESC/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5[C@H]6[C@@H]([C@@H]([C@H]1C[C@@H]32)[C@]54O)N1c2ccccc2[C@]23CC[N@@+]4(C)C/C(=C/C)[C@H](C[C@@H]24)[C@H]6[C@]13O
InChIInChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1
InChIKeyHVWCEUHZKLPKRE-VBHUBWESSA-N
MW616.85 g/mol
LogP4.27
Rot. Bonds

About (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol

(1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol (PubChem CID 5281362) has the molecular formula C40H48N4O2+2 and a molecular weight of 616.85 g/mol. Its IUPAC name is (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol.

Molecular Properties

Compound Name(1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
PubChem CID5281362
Molecular FormulaC40H48N4O2+2
Molecular Weight616.85 g/mol
Exact Mass616.38
IUPAC Name(1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
SMILESC/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5[C@H]6[C@@H]([C@@H]([C@H]1C[C@@H]32)[C@]54O)N1c2ccccc2[C@]23CC[N@@+]4(C)C/C(=C/C)[C@H](C[C@@H]24)[C@H]6[C@]13O
InChIInChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1
InChIKeyHVWCEUHZKLPKRE-VBHUBWESSA-N
XLogP4.27
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.85
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol?
The IUPAC name of (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol (CID 5281362) is (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol.
What is the SMILES notation for (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol?
The canonical SMILES for (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol is C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5[C@H]6[C@@H]([C@@H]([C@H]1C[C@@H]32)[C@]54O)N1c2ccccc2[C@]23CC[N@@+]4(C)C/C(=C/C)[C@H](C[C@@H]24)[C@H]6[C@]13O.
What is the InChIKey of (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol?
The InChIKey is HVWCEUHZKLPKRE-VBHUBWESSA-N. The full InChI is InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1.
What are the key properties of (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol?
(1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol has a molecular weight of 616.85 g/mol, XLogP of 4.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,36R,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol is sourced from PubChem (CID 5281362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).