26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol

C37H42N4O4 — CID 136722218

IUPAC26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol
SMILESCc1cc2c(O)c(c1)CNCc1ccccc1OCCOc1ccccc1CNCc1cc(C)cc(c1O)/C=N\CCC/N=C\2
InChIInChI=1S/C37H42N4O4/c1-26-16-30-22-38-12-7-13-39-23-31-17-27(2)19-33(37(31)43)25-41-21-29-9-4-6-11-35(29)45-15-14-44-34-10-5-3-8-28(34)20-40-24-32(18-26)36(30)42/h3-6,8-11,16-19,22-23,40-43H,7,12-15,20-21,24-25H2,1-2H3/b38-22-,39-23-
InChIKeyMXRCJMNTASXGPS-RFSISCEKSA-N
MW606.77 g/mol
LogP5.99
Rot. Bonds

About 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol

26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol (PubChem CID 136722218) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol.

Molecular Properties

Compound Name26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol
PubChem CID136722218
Molecular FormulaC37H42N4O4
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC Name26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol
SMILESCc1cc2c(O)c(c1)CNCc1ccccc1OCCOc1ccccc1CNCc1cc(C)cc(c1O)/C=N\CCC/N=C\2
InChIInChI=1S/C37H42N4O4/c1-26-16-30-22-38-12-7-13-39-23-31-17-27(2)19-33(37(31)43)25-41-21-29-9-4-6-11-35(29)45-15-14-44-34-10-5-3-8-28(34)20-40-24-32(18-26)36(30)42/h3-6,8-11,16-19,22-23,40-43H,7,12-15,20-21,24-25H2,1-2H3/b38-22-,39-23-
InChIKeyMXRCJMNTASXGPS-RFSISCEKSA-N
XLogP5.99
TPSA107.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol?
The IUPAC name of 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol (CID 136722218) is 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol.
What is the SMILES notation for 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol?
The canonical SMILES for 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol is Cc1cc2c(O)c(c1)CNCc1ccccc1OCCOc1ccccc1CNCc1cc(C)cc(c1O)/C=N\CCC/N=C\2.
What is the InChIKey of 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol?
The InChIKey is MXRCJMNTASXGPS-RFSISCEKSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-26-16-30-22-38-12-7-13-39-23-31-17-27(2)19-33(37(31)43)25-41-21-29-9-4-6-11-35(29)45-15-14-44-34-10-5-3-8-28(34)20-40-24-32(18-26)36(30)42/h3-6,8-11,16-19,22-23,40-43H,7,12-15,20-21,24-25H2,1-2H3/b38-22-,39-23-.
What are the key properties of 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol?
26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol has a molecular weight of 606.77 g/mol, XLogP of 5.99, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,38-dimethyl-11,14-dioxa-3,22,30,34-tetrazapentacyclo[34.3.1.124,28.05,10.015,20]hentetraconta-1(40),5,7,9,15,17,19,24(41),25,27,29,34,36,38-tetradecaene-40,41-diol is sourced from PubChem (CID 136722218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).