16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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

C64H32N2O2S2 — CID 154992103

About 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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

16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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 (PubChem CID 154992103) has the molecular formula C64H32N2O2S2 and a molecular weight of 925.11 g/mol. Its IUPAC name is 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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.

Molecular Properties

• Compound Name: 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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
• PubChem CID: 154992103
• Molecular Formula: C64H32N2O2S2
• Molecular Weight: 925.11 g/mol
• Exact Mass: 924.19
• IUPAC Name: 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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
• SMILES: c1ccc2c(c1)cn1c3ccc4c5ccccc5oc4c3c3cc4sc5cc(-c6c7ccccc7c7c8cc9sc%10ccccc%10c9cc8c8c9oc%10ccccc%10c9ccc8n67)ccc5c4cc3c21
• InChI: InChI=1S/C64H32N2O2S2/c1-2-12-35-34(11-1)32-65-50-25-23-42-36-13-5-8-18-52(36)67-63(42)58(50)47-30-56-45(29-48(47)61(35)65)39-22-21-33(27-55(39)70-56)60-40-16-3-4-17-41(40)62-49-31-57-44(38-15-7-10-20-54(38)69-57)28-46(49)59-51(66(60)62)26-24-43-37-14-6-9-19-53(37)68-64(43)59/h1-32H
• InChIKey: ITAJJNTVUKXMCS-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 35.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.11
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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?

The IUPAC name of 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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 (CID 154992103) is 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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.

What is the SMILES notation for 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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?

The canonical SMILES for 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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 is c1ccc2c(c1)cn1c3ccc4c5ccccc5oc4c3c3cc4sc5cc(-c6c7ccccc7c7c8cc9sc%10ccccc%10c9cc8c8c9oc%10ccccc%10c9ccc8n67)ccc5c4cc3c21.

What is the InChIKey of 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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?

The InChIKey is ITAJJNTVUKXMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H32N2O2S2/c1-2-12-35-34(11-1)32-65-50-25-23-42-36-13-5-8-18-52(36)67-63(42)58(50)47-30-56-45(29-48(47)61(35)65)39-22-21-33(27-55(39)70-56)60-40-16-3-4-17-41(40)62-49-31-57-44(38-15-7-10-20-54(38)69-57)28-46(49)59-51(66(60)62)26-24-43-37-14-6-9-19-53(37)68-64(43)59/h1-32H.

What are the key properties of 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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?

16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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 has a molecular weight of 925.11 g/mol, XLogP of 19.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-oxa-33-thia-15-azanonacyclo[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(32),28,30,34-hexadecaen-30-yl)-4-oxa-27-thia-15-azanonacyclo[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 is sourced from PubChem (CID 154992103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).