(2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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

C40H52N4O2 — CID 23643537

IUPAC(2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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
SMILESCCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)c3n(CC)c12
InChIInChI=1S/C40H52N4O2/c1-3-43-36-30(17-15-18-34(36)46-4-2)31-19-22-41-35(37(31)43)32-27-40(45)21-12-8-5-6-9-13-23-42-25-20-33(32)39(28-42)26-29-16-11-7-10-14-24-44(29)38(39)40/h5,8,11,15-19,22,27,29,33,38,45H,3-4,6-7,9-10,12-14,20-21,23-26,28H2,1-2H3/b8-5-,16-11-/t29-,33?,38+,39-,40-/m0/s1
InChIKeyZOZMQOQRAXCUJA-OGIDAHSQSA-N
MW620.88 g/mol
LogP7.75
Rot. Bonds4

About (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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

(2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 23643537) has the molecular formula C40H52N4O2 and a molecular weight of 620.88 g/mol. Its IUPAC name is (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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(2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 CID23643537
Molecular FormulaC40H52N4O2
Molecular Weight620.88 g/mol
Exact Mass620.41
IUPAC Name(2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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
SMILESCCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)c3n(CC)c12
InChIInChI=1S/C40H52N4O2/c1-3-43-36-30(17-15-18-34(36)46-4-2)31-19-22-41-35(37(31)43)32-27-40(45)21-12-8-5-6-9-13-23-42-25-20-33(32)39(28-42)26-29-16-11-7-10-14-24-44(29)38(39)40/h5,8,11,15-19,22,27,29,33,38,45H,3-4,6-7,9-10,12-14,20-21,23-26,28H2,1-2H3/b8-5-,16-11-/t29-,33?,38+,39-,40-/m0/s1
InChIKeyZOZMQOQRAXCUJA-OGIDAHSQSA-N
XLogP7.75
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.88
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 23643537) is (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 CCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)c3n(CC)c12.
What is the InChIKey of (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 ZOZMQOQRAXCUJA-OGIDAHSQSA-N. The full InChI is InChI=1S/C40H52N4O2/c1-3-43-36-30(17-15-18-34(36)46-4-2)31-19-22-41-35(37(31)43)32-27-40(45)21-12-8-5-6-9-13-23-42-25-20-33(32)39(28-42)26-29-16-11-7-10-14-24-44(29)38(39)40/h5,8,11,15-19,22,27,29,33,38,45H,3-4,6-7,9-10,12-14,20-21,23-26,28H2,1-2H3/b8-5-,16-11-/t29-,33?,38+,39-,40-/m0/s1.
What are the key properties of (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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?
(2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 620.88 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5Z,12R,13S,16Z)-25-(8-ethoxy-9-ethylpyrido[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 23643537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).