13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene

C38H23NO — CID 171043815

IUPAC13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene
SMILESCc1cnc2cc1c1cccc(c1)c1cccc(c1)c1ccc3ccc4ccc5c6cccc2c6oc5c4c3c1
InChIInChI=1S/C38H23NO/c1-22-21-39-35-20-33(22)29-8-3-7-27(18-29)25-5-2-6-26(17-25)28-14-12-23-11-13-24-15-16-31-30-9-4-10-32(35)37(30)40-38(31)36(24)34(23)19-28/h2-21H,1H3
InChIKeySSJNWNFZZYURNH-UHFFFAOYSA-N
MW509.61 g/mol
LogP10.77
Rot. Bonds

About 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene

13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene (PubChem CID 171043815) has the molecular formula C38H23NO and a molecular weight of 509.61 g/mol. Its IUPAC name is 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene.

Molecular Properties

Compound Name13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene
PubChem CID171043815
Molecular FormulaC38H23NO
Molecular Weight509.61 g/mol
Exact Mass509.18
IUPAC Name13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene
SMILESCc1cnc2cc1c1cccc(c1)c1cccc(c1)c1ccc3ccc4ccc5c6cccc2c6oc5c4c3c1
InChIInChI=1S/C38H23NO/c1-22-21-39-35-20-33(22)29-8-3-7-27(18-29)25-5-2-6-26(17-25)28-14-12-23-11-13-24-15-16-31-30-9-4-10-32(35)37(30)40-38(31)36(24)34(23)19-28/h2-21H,1H3
InChIKeySSJNWNFZZYURNH-UHFFFAOYSA-N
XLogP10.77
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene with MolForge

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Related Compounds

4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene
CID 171043605
13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene
CID 171043595
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
10-methylnaphtho[1,2-b][1]benzofuran
CID 58510874
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785024
3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
CID 171043844
5-methyl-4-(1-methylnaphthalen-2-yl)-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 176779290
5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 142315579
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane
CID 157408157
2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine
CID 166496399
5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-18-(trideuteriomethyl)-3-oxa-17-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 176823661

Frequently Asked Questions

What is the IUPAC name of 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene?
The IUPAC name of 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene (CID 171043815) is 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene.
What is the SMILES notation for 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene?
The canonical SMILES for 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene is Cc1cnc2cc1c1cccc(c1)c1cccc(c1)c1ccc3ccc4ccc5c6cccc2c6oc5c4c3c1.
What is the InChIKey of 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene?
The InChIKey is SSJNWNFZZYURNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NO/c1-22-21-39-35-20-33(22)29-8-3-7-27(18-29)25-5-2-6-26(17-25)28-14-12-23-11-13-24-15-16-31-30-9-4-10-32(35)37(30)40-38(31)36(24)34(23)19-28/h2-21H,1H3.
What are the key properties of 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene?
13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene has a molecular weight of 509.61 g/mol, XLogP of 10.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene is sourced from PubChem (CID 171043815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).