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

C148H81N5O5S3 — CID 158666456

About 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

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 (PubChem CID 158666456) has the molecular formula C148H81N5O5S3 and a molecular weight of 2105.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158666456
• Molecular Formula: C148H81N5O5S3
• Molecular Weight: 2105.51 g/mol
• Exact Mass: 2103.54
• IUPAC Name: 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
• SMILES: c1ccc2c(c1)cn1c2c2ccccc2c2ccc3c4ccccc4oc3c21.c1ccc2c(c1)cn1c3cc4c(cc3c3c(ccc5c6ccccc6sc53)c21)oc1ccccc14.c1ccc2c(c1)cn1c3cc4oc5ccccc5c4cc3c3ccccc3c21.c1ccc2c(c1)cn1c3ccc4c5ccccc5oc4c3c3c(ccc4c5ccccc5sc43)c21.c1ccc2c(c1)cn1c3ccc4c5ccccc5oc4c3c3c(ccc4sc5ccccc5c43)c21
• InChI: InChI=1S/3C32H17NOS.2C26H15NO/c1-2-8-19-18(7-1)17-33-24-15-13-21-20-9-3-5-11-25(20)34-32(21)30(24)29-23(31(19)33)14-16-27-28(29)22-10-4-6-12-26(22)35-27;1-2-8-19-18(7-1)17-33-26-15-24-20-9-3-5-11-27(20)34-28(24)16-25(26)30-23(31(19)33)14-13-22-21-10-4-6-12-29(21)35-32(22)30;1-2-8-19-18(7-1)17-33-25-16-15-22-20-9-3-5-11-26(20)34-31(22)29(25)28-24(30(19)33)14-13-23-21-10-4-6-12-27(21)35-32(23)28;1-2-8-17-16(7-1)15-27-23-14-25-22(19-10-5-6-12-24(19)28-25)13-21(23)18-9-3-4-11-20(18)26(17)27;1-2-8-17-16(7-1)15-27-24(17)20-11-4-3-9-18(20)21-13-14-22-19-10-5-6-12-23(19)28-26(22)25(21)27/h3*1-17H;2*1-15H
• InChIKey: IDKLWMVAYDDSJX-UHFFFAOYSA-N
• XLogP: 43.60
• TPSA: 87.75 Ų
• H-Bond Acceptors: 13
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.51
LogP ≤ 5	43.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc2c(c1)cn1c2c2ccccc2c2ccc3c4ccccc4oc3c21.c1ccc2c(c1)cn1c3cc4c(cc3c3c(ccc5c6ccccc6sc53)c21)oc1ccccc14.c1ccc2c(c1)cn1c3cc4oc5ccccc5c4cc3c3ccccc3c21.c1ccc2c(c1)cn1c3ccc4c5ccccc5oc4c3c3c(ccc4c5ccccc5sc43)c21.c1ccc2c(c1)cn1c3ccc4c5ccccc5oc4c3c3c(ccc4sc5ccccc5c43)c21.

What is the InChIKey of 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?

The InChIKey is IDKLWMVAYDDSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H17NOS.2C26H15NO/c1-2-8-19-18(7-1)17-33-24-15-13-21-20-9-3-5-11-25(20)34-32(21)30(24)29-23(31(19)33)14-16-27-28(29)22-10-4-6-12-26(22)35-27;1-2-8-19-18(7-1)17-33-26-15-24-20-9-3-5-11-27(20)34-28(24)16-25(26)30-23(31(19)33)14-13-22-21-10-4-6-12-29(21)35-32(22)30;1-2-8-19-18(7-1)17-33-25-16-15-22-20-9-3-5-11-26(20)34-31(22)29(25)28-24(30(19)33)14-13-23-21-10-4-6-12-27(21)35-32(23)28;1-2-8-17-16(7-1)15-27-23-14-25-22(19-10-5-6-12-24(19)28-25)13-21(23)18-9-3-4-11-20(18)26(17)27;1-2-8-17-16(7-1)15-27-24(17)20-11-4-3-9-18(20)21-13-14-22-19-10-5-6-12-23(19)28-26(22)25(21)27/h3*1-17H;2*1-15H.

What are the key properties of 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?

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 has a molecular weight of 2105.51 g/mol, XLogP of 43.60, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158666456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).