(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol

C36H50N4O2 — CID 163126627

IUPAC(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
SMILES[O-][NH+]1CCc2c([nH]c3ccccc23)C1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(CC/C=C\CCCCN[C@H]12)C3
InChIInChI=1S/C36H50N4O2/c41-36-20-12-6-2-4-8-14-22-39-23-18-30(35(26-39)19-11-5-1-3-7-13-21-37-34(35)36)29(25-36)33-32-28(17-24-40(33)42)27-15-9-10-16-31(27)38-32/h1-2,5-6,9-10,15-16,25,30,33-34,37-38,40-41H,3-4,7-8,11-14,17-24,26H2/b5-1-,6-2-/t30-,33?,34+,35-,36-/m0/s1
InChIKeyDOCAFHBEJVLSLZ-JEXUIAHQSA-N
MW570.82 g/mol
LogP5.13
Rot. Bonds1

About (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol

(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol (PubChem CID 163126627) has the molecular formula C36H50N4O2 and a molecular weight of 570.82 g/mol. Its IUPAC name is (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

Compound Name(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
PubChem CID163126627
Molecular FormulaC36H50N4O2
Molecular Weight570.82 g/mol
Exact Mass570.39
IUPAC Name(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
SMILES[O-][NH+]1CCc2c([nH]c3ccccc23)C1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(CC/C=C\CCCCN[C@H]12)C3
InChIInChI=1S/C36H50N4O2/c41-36-20-12-6-2-4-8-14-22-39-23-18-30(35(26-39)19-11-5-1-3-7-13-21-37-34(35)36)29(25-36)33-32-28(17-24-40(33)42)27-15-9-10-16-31(27)38-32/h1-2,5-6,9-10,15-16,25,30,33-34,37-38,40-41H,3-4,7-8,11-14,17-24,26H2/b5-1-,6-2-/t30-,33?,34+,35-,36-/m0/s1
InChIKeyDOCAFHBEJVLSLZ-JEXUIAHQSA-N
XLogP5.13
TPSA78.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol with MolForge

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Related Compounds

25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 163127291
(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[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 91153302
(2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 101348680
(1S,2R,4R,5Z,12R,13S,16Z)-25-(2,3,4,9-tetrahydro-1H-pyrido[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 6450527
(1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol
CID 44575452
(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[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 163122573
(6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol
CID 10627150
(1R,2R,4R,12R,13S)-25-(9H-pyrido[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 3000767
27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene
CID 163049252
(1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 123824849
(1S,2R,4S,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-13-ol
CID 24854047
1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one
CID 11330964

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
The IUPAC name of (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol (CID 163126627) is (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol.
What is the SMILES notation for (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
The canonical SMILES for (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol is [O-][NH+]1CCc2c([nH]c3ccccc23)C1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(CC/C=C\CCCCN[C@H]12)C3.
What is the InChIKey of (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
The InChIKey is DOCAFHBEJVLSLZ-JEXUIAHQSA-N. The full InChI is InChI=1S/C36H50N4O2/c41-36-20-12-6-2-4-8-14-22-39-23-18-30(35(26-39)19-11-5-1-3-7-13-21-37-34(35)36)29(25-36)33-32-28(17-24-40(33)42)27-15-9-10-16-31(27)38-32/h1-2,5-6,9-10,15-16,25,30,33-34,37-38,40-41H,3-4,7-8,11-14,17-24,26H2/b5-1-,6-2-/t30-,33?,34+,35-,36-/m0/s1.
What are the key properties of (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol has a molecular weight of 570.82 g/mol, XLogP of 5.13, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 163126627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).