4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol

C37H30N4O2 — CID 143692471

IUPAC4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
SMILESCc1cc2cnc3cc(C)c(C)cc3nc(C)c3cc(C)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c(c1)c2O
InChIInChI=1S/C37H30N4O2/c1-19-12-26-18-38-32-16-21(3)22(4)17-33(32)39-23(5)27-13-20(2)15-29(37(27)43)31-11-9-25-7-6-24-8-10-30(28(14-19)36(26)42)40-34(24)35(25)41-31/h6-18,42-43H,1-5H3/b38-18+,39-23-
InChIKeyZAIXMMVTRNVKQS-BKSMMBHESA-N
MW562.67 g/mol
LogP8.83
Rot. Bonds

About 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol

4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol (PubChem CID 143692471) has the molecular formula C37H30N4O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol.

Molecular Properties

Compound Name4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
PubChem CID143692471
Molecular FormulaC37H30N4O2
Molecular Weight562.67 g/mol
Exact Mass562.24
IUPAC Name4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
SMILESCc1cc2cnc3cc(C)c(C)cc3nc(C)c3cc(C)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c(c1)c2O
InChIInChI=1S/C37H30N4O2/c1-19-12-26-18-38-32-16-21(3)22(4)17-33(32)39-23(5)27-13-20(2)15-29(37(27)43)31-11-9-25-7-6-24-8-10-30(28(14-19)36(26)42)40-34(24)35(25)41-31/h6-18,42-43H,1-5H3/b38-18+,39-23-
InChIKeyZAIXMMVTRNVKQS-BKSMMBHESA-N
XLogP8.83
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol with MolForge

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Related Compounds

cobalt;2,11,14,17,26,29-hexamethyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-31,32-diol
CID 135978068
18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol
CID 135978063
4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
CID 145474726
2,9-dimethyl-1,7-phenanthroline
CID 66758842
3,4-dichloro-2,6-dimethylquinoline
CID 54483448
1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol
CID 136911102
9,10-dimethylquinolino[4,3-b]quinoline
CID 621066
2-fluoro-6,7-dimethylquinoxaline
CID 10654851
4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
CID 135978071
14,29-dimethyl-2,11,17,26-tetraphenyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-31,32-diol;14,29-dimethyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-31,32-diol;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diol
CID 159798572
11,12-dimethylphenanthro[9,10-b]quinoxaline-2,7-diamine
CID 14121429
9-chloro-2,3,7-trimethylacridine
CID 19749386

Frequently Asked Questions

What is the IUPAC name of 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
The IUPAC name of 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol (CID 143692471) is 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol.
What is the SMILES notation for 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
The canonical SMILES for 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol is Cc1cc2cnc3cc(C)c(C)cc3nc(C)c3cc(C)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c(c1)c2O.
What is the InChIKey of 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
The InChIKey is ZAIXMMVTRNVKQS-BKSMMBHESA-N. The full InChI is InChI=1S/C37H30N4O2/c1-19-12-26-18-38-32-16-21(3)22(4)17-33(32)39-23(5)27-13-20(2)15-29(37(27)43)31-11-9-25-7-6-24-8-10-30(28(14-19)36(26)42)40-34(24)35(25)41-31/h6-18,42-43H,1-5H3/b38-18+,39-23-.
What are the key properties of 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol has a molecular weight of 562.67 g/mol, XLogP of 8.83, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol is sourced from PubChem (CID 143692471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).