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

C32H17NOS — CID 140956523

IUPAC19-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
SMILESc1ccc2c(c1)cn1c2c2cc3c(cc2c2ccc4oc5ccccc5c4c21)sc1ccccc13
InChIInChI=1S/C32H17NOS/c1-2-8-19-18(7-1)17-33-31(19)25-15-24-20-9-4-6-12-28(20)35-29(24)16-23(25)21-13-14-27-30(32(21)33)22-10-3-5-11-26(22)34-27/h1-17H
InChIKeyDFURQHXUMNMDHM-UHFFFAOYSA-N
MW463.56 g/mol
LogP9.67
Rot. Bonds

About 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

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 (PubChem CID 140956523) has the molecular formula C32H17NOS and a molecular weight of 463.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID140956523
Molecular FormulaC32H17NOS
Molecular Weight463.56 g/mol
Exact Mass463.10
IUPAC Name19-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
SMILESc1ccc2c(c1)cn1c2c2cc3c(cc2c2ccc4oc5ccccc5c4c21)sc1ccccc13
InChIInChI=1S/C32H17NOS/c1-2-8-19-18(7-1)17-33-31(19)25-15-24-20-9-4-6-12-28(20)35-29(24)16-23(25)21-13-14-27-30(32(21)33)22-10-3-5-11-26(22)34-27/h1-17H
InChIKeyDFURQHXUMNMDHM-UHFFFAOYSA-N
XLogP9.67
TPSA17.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
13-oxa-33-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene
CID 140956377
13-oxa-27-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene;13-oxa-28-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-oxa-33-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;13-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene
CID 159228207
13,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene;13,28-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13,33-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;13,34-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene
CID 161396381
14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene
CID 140956756
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
24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene
CID 139436175
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
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
24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene
CID 139436130
4-phenyl-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene;19-phenyl-27-thia-10,19-diazanonacyclo[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;20-phenyl-27-thia-10,20-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;20-phenyl-33-thia-10,20-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene
CID 158783904
27-phenyl-19-thia-10,27-diazanonacyclo[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;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene
CID 159776775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)cn1c2c2cc3c(cc2c2ccc4oc5ccccc5c4c21)sc1ccccc13.
What is the InChIKey of 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?
The InChIKey is DFURQHXUMNMDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17NOS/c1-2-8-19-18(7-1)17-33-31(19)25-15-24-20-9-4-6-12-28(20)35-29(24)16-23(25)21-13-14-27-30(32(21)33)22-10-3-5-11-26(22)34-27/h1-17H.
What are the key properties of 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?
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 has a molecular weight of 463.56 g/mol, XLogP of 9.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140956523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).