14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene

C34H19NO — CID 139436570

IUPAC14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
SMILESc1ccc2c(c1)cn1c3cc4oc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c21
InChIInChI=1S/C34H19NO/c1-2-10-21-20(9-1)19-35-29-18-31-27(24-13-7-8-16-30(24)36-31)17-28(29)32-25-14-5-3-11-22(25)23-12-4-6-15-26(23)33(32)34(21)35/h1-19H
InChIKeyWSFXGZZDFHMTFX-UHFFFAOYSA-N
MW457.53 g/mol
LogP9.60
Rot. Bonds

About 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene

14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene (PubChem CID 139436570) has the molecular formula C34H19NO and a molecular weight of 457.53 g/mol. Its IUPAC name is 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene.

Molecular Properties

Compound Name14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
PubChem CID139436570
Molecular FormulaC34H19NO
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
SMILESc1ccc2c(c1)cn1c3cc4oc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c21
InChIInChI=1S/C34H19NO/c1-2-10-21-20(9-1)19-35-29-18-31-27(24-13-7-8-16-30(24)36-31)17-28(29)32-25-14-5-3-11-22(25)23-12-4-6-15-26(23)33(32)34(21)35/h1-19H
InChIKeyWSFXGZZDFHMTFX-UHFFFAOYSA-N
XLogP9.60
TPSA17.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene with MolForge

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Related Compounds

27-oxa-4-thia-23-azanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,15,17,19,21,25,28,30,32,34-hexadecaene
CID 140956658
30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene
CID 139436331
14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
CID 139436572
11-oxa-15-azanonacyclo[22.12.0.02,14.04,12.05,10.015,23.016,21.025,30.031,36]hexatriaconta-1(24),2(14),3,5,7,9,12,16,18,20,22,25,27,29,31,33,35-heptadecaene
CID 139436379
26-oxa-2-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene;27-oxa-2-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene;33-oxa-4-thia-23-azanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,15,17,19,21,25,27,29,31,34-hexadecaene;34-oxa-4-thia-23-azanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,15,17,19,21,25,27(35),28,30,32-hexadecaene;34-oxa-10-thia-23-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27(35),28,30,32-hexadecaene
CID 158666456
26-oxa-1-azaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,17(29),18,20,22,24,27-tetradecaene
CID 146376243
19-oxa-27-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene
CID 140956523
19-oxa-33-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene
CID 140956583
12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118151066
26-oxa-4-thia-15-azanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene;28-oxa-19-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),29,31,33-hexadecaene;28-oxa-20-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene;34-oxa-19-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene;34-oxa-20-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27(35),28,30,32-hexadecaene
CID 159121783
2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene
CID 139436567
32-oxa-1,5-diazadodecacyclo[22.17.1.15,16.02,23.04,21.06,15.07,12.028,42.029,41.031,39.033,38.020,43]tritetraconta-2(23),3,6(15),7,9,11,13,16(43),17,19,21,24(42),25,27,29(41),30,33,35,37,39-icosaene
CID 162480265

Frequently Asked Questions

What is the IUPAC name of 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene?
The IUPAC name of 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene (CID 139436570) is 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene.
What is the SMILES notation for 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene?
The canonical SMILES for 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene is c1ccc2c(c1)cn1c3cc4oc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c21.
What is the InChIKey of 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene?
The InChIKey is WSFXGZZDFHMTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19NO/c1-2-10-21-20(9-1)19-35-29-18-31-27(24-13-7-8-16-30(24)36-31)17-28(29)32-25-14-5-3-11-22(25)23-12-4-6-15-26(23)33(32)34(21)35/h1-19H.
What are the key properties of 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene?
14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene has a molecular weight of 457.53 g/mol, XLogP of 9.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 139436570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).