6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol

C44H42N4O4 — CID 136722221

IUPAC6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol
SMILESCc1cc2c(O)c(c1)CNCc1ccccc1OCCOc1ccccc1CNCc1cc(C)cc(c1O)/C=N/c1cccc3cccc(c13)/N=C\2
InChIInChI=1S/C44H42N4O4/c1-29-19-34-25-45-23-32-9-3-5-15-40(32)51-17-18-52-41-16-6-4-10-33(41)24-46-26-35-20-30(2)22-37(44(35)50)28-48-39-14-8-12-31-11-7-13-38(42(31)39)47-27-36(21-29)43(34)49/h3-16,19-22,27-28,45-46,49-50H,17-18,23-26H2,1-2H3/b47-27-,48-28+
InChIKeyHZVNAJHENFUJEV-OYMMCLMRSA-N
MW690.84 g/mol
LogP8.72
Rot. Bonds

About 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol

6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol (PubChem CID 136722221) has the molecular formula C44H42N4O4 and a molecular weight of 690.84 g/mol. Its IUPAC name is 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol.

Molecular Properties

Compound Name6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol
PubChem CID136722221
Molecular FormulaC44H42N4O4
Molecular Weight690.84 g/mol
Exact Mass690.32
IUPAC Name6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol
SMILESCc1cc2c(O)c(c1)CNCc1ccccc1OCCOc1ccccc1CNCc1cc(C)cc(c1O)/C=N/c1cccc3cccc(c13)/N=C\2
InChIInChI=1S/C44H42N4O4/c1-29-19-34-25-45-23-32-9-3-5-15-40(32)51-17-18-52-41-16-6-4-10-33(41)24-46-26-35-20-30(2)22-37(44(35)50)28-48-39-14-8-12-31-11-7-13-38(42(31)39)47-27-36(21-29)43(34)49/h3-16,19-22,27-28,45-46,49-50H,17-18,23-26H2,1-2H3/b47-27-,48-28+
InChIKeyHZVNAJHENFUJEV-OYMMCLMRSA-N
XLogP8.72
TPSA107.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
CID 15810165
4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol
CID 136671868
benzo[cd]indole
CID 22146199
2,14-dioxa-6,18-diazatricyclo[18.4.0.08,13]tetracosa-1(24),8,10,12,20,22-hexaene
CID 10592252
benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene
CID 139075526
28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene
CID 135452481
3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene
CID 101141838
bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate
CID 139161747
3,4-dihydro-2H-1,3-benzoxazine;hydrochloride
CID 137347673
9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
CID 20671322
19,19-dichloro-14,16,22,24-tetramethyl-18,20-dioxa-3,10-diaza-19-stannatetracyclo[19.4.0.04,9.012,17]pentacosa-1(25),2,4,6,8,10,12,14,16,21,23-undecaene
CID 59380695

Frequently Asked Questions

What is the IUPAC name of 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol?
The IUPAC name of 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol (CID 136722221) is 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol.
What is the SMILES notation for 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol?
The canonical SMILES for 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol is Cc1cc2c(O)c(c1)CNCc1ccccc1OCCOc1ccccc1CNCc1cc(C)cc(c1O)/C=N/c1cccc3cccc(c13)/N=C\2.
What is the InChIKey of 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol?
The InChIKey is HZVNAJHENFUJEV-OYMMCLMRSA-N. The full InChI is InChI=1S/C44H42N4O4/c1-29-19-34-25-45-23-32-9-3-5-15-40(32)51-17-18-52-41-16-6-4-10-33(41)24-46-26-35-20-30(2)22-37(44(35)50)28-48-39-14-8-12-31-11-7-13-38(42(31)39)47-27-36(21-29)43(34)49/h3-16,19-22,27-28,45-46,49-50H,17-18,23-26H2,1-2H3/b47-27-,48-28+.
What are the key properties of 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol?
6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol has a molecular weight of 690.84 g/mol, XLogP of 8.72, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,33-dimethyl-18,21-dioxa-2,10,29,37-tetrazaheptacyclo[36.7.1.14,8.131,35.012,17.022,27.042,46]octatetraconta-1(45),2,4,6,8(48),12,14,16,22,24,26,31(47),32,34,36,38,40,42(46),43-nonadecaene-47,48-diol is sourced from PubChem (CID 136722221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).