(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

C48H68N4O — CID 46230460

IUPAC(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILESCCCCCCCCCCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21
InChIInChI=1S/C48H68N4O/c1-2-3-4-5-6-7-8-10-15-23-33-52-43-26-19-18-25-39(43)40-27-30-49-44(45(40)52)41-36-48(53)29-20-13-9-11-14-21-31-50-34-28-42(41)47(37-50)35-38-24-17-12-16-22-32-51(38)46(47)48/h9,13,17-19,24-27,30,36,38,42,46,53H,2-8,10-12,14-16,20-23,28-29,31-35,37H2,1H3/b13-9-,24-17-/t38-,42-,46+,47-,48-/m0/s1
InChIKeyWIYFJFLZUGXVDD-FHCPEFIXSA-N
MW717.10 g/mol
LogP11.25
Rot. Bonds12

About (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (PubChem CID 46230460) has the molecular formula C48H68N4O and a molecular weight of 717.10 g/mol. Its IUPAC name is (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

Compound Name(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
PubChem CID46230460
Molecular FormulaC48H68N4O
Molecular Weight717.10 g/mol
Exact Mass716.54
IUPAC Name(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILESCCCCCCCCCCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21
InChIInChI=1S/C48H68N4O/c1-2-3-4-5-6-7-8-10-15-23-33-52-43-26-19-18-25-39(43)40-27-30-49-44(45(40)52)41-36-48(53)29-20-13-9-11-14-21-31-50-34-28-42(41)47(37-50)35-38-24-17-12-16-22-32-51(38)46(47)48/h9,13,17-19,24-27,30,36,38,42,46,53H,2-8,10-12,14-16,20-23,28-29,31-35,37H2,1H3/b13-9-,24-17-/t38-,42-,46+,47-,48-/m0/s1
InChIKeyWIYFJFLZUGXVDD-FHCPEFIXSA-N
XLogP11.25
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.10
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The IUPAC name of (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (CID 46230460) is (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.
What is the SMILES notation for (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The canonical SMILES for (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is CCCCCCCCCCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21.
What is the InChIKey of (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The InChIKey is WIYFJFLZUGXVDD-FHCPEFIXSA-N. The full InChI is InChI=1S/C48H68N4O/c1-2-3-4-5-6-7-8-10-15-23-33-52-43-26-19-18-25-39(43)40-27-30-49-44(45(40)52)41-36-48(53)29-20-13-9-11-14-21-31-50-34-28-42(41)47(37-50)35-38-24-17-12-16-22-32-51(38)46(47)48/h9,13,17-19,24-27,30,36,38,42,46,53H,2-8,10-12,14-16,20-23,28-29,31-35,37H2,1H3/b13-9-,24-17-/t38-,42-,46+,47-,48-/m0/s1.
What are the key properties of (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol has a molecular weight of 717.10 g/mol, XLogP of 11.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 46230460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).