bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid)

C150H148Cl4N24O14S8 — CID 165069589

About bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid)

bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid) (PubChem CID 165069589) has the molecular formula C150H148Cl4N24O14S8 and a molecular weight of 2909.34 g/mol. Its IUPAC name is bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid).

Molecular Properties

• Compound Name: bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid)
• PubChem CID: 165069589
• Molecular Formula: C150H148Cl4N24O14S8
• Molecular Weight: 2909.34 g/mol
• Exact Mass: 2904.81
• IUPAC Name: bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid)
• SMILES: CC(=O)N1CCn2nc3c(c2C1)-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)CCCOc1cc(cc2ccccc12)SCc1cc(nn1C)CSC3.CC(=O)N1CCn2nc3c(c2C1)-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)CCCOc1cc(cc2ccccc12)SCc1cc(nn1C)CSC3.CN1CCn2nc3c(c2C1)-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)CCCOc1cc(cc2ccccc12)SCc1cc(nn1C)CSC3.CN1CCn2nc3c(c2C1)-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)CCCOc1cc(cc2ccccc12)SCc1cc(nn1C)CSC3
• InChI: InChI=1S/2C38H37ClN6O4S2.2C37H37ClN6O3S2/c2*1-22(46)44-12-13-45-32(18-44)35-31(41-45)21-50-19-24-16-25(43(3)40-24)20-51-26-15-23-7-4-5-8-27(23)33(17-26)49-14-6-9-28-29-10-11-30(39)34(35)36(29)42(2)37(28)38(47)48;2*1-41-12-13-44-31(18-41)34-30(40-44)21-48-19-23-16-24(43(3)39-23)20-49-25-15-22-7-4-5-8-26(22)32(17-25)47-14-6-9-27-28-10-11-29(38)33(34)35(28)42(2)36(27)37(45)46/h2*4-5,7-8,10-11,15-17H,6,9,12-14,18-21H2,1-3H3,(H,47,48);2*4-5,7-8,10-11,15-17H,6,9,12-14,18-21H2,1-3H3,(H,45,46)
• InChIKey: SNRJCONZHGQFIW-UHFFFAOYSA-N
• XLogP: 30.94
• TPSA: 395.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 4
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2909.34
LogP ≤ 5	30.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid)?

The IUPAC name of bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid) (CID 165069589) is bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid).

What is the SMILES notation for bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid)?

The canonical SMILES for bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid) is CC(=O)N1CCn2nc3c(c2C1)-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)CCCOc1cc(cc2ccccc12)SCc1cc(nn1C)CSC3.CC(=O)N1CCn2nc3c(c2C1)-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)CCCOc1cc(cc2ccccc12)SCc1cc(nn1C)CSC3.CN1CCn2nc3c(c2C1)-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)CCCOc1cc(cc2ccccc12)SCc1cc(nn1C)CSC3.CN1CCn2nc3c(c2C1)-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)CCCOc1cc(cc2ccccc12)SCc1cc(nn1C)CSC3.

What is the InChIKey of bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid)?

The InChIKey is SNRJCONZHGQFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H37ClN6O4S2.2C37H37ClN6O3S2/c2*1-22(46)44-12-13-45-32(18-44)35-31(41-45)21-50-19-24-16-25(43(3)40-24)20-51-26-15-23-7-4-5-8-27(23)33(17-26)49-14-6-9-28-29-10-11-30(39)34(35)36(29)42(2)37(28)38(47)48;2*1-41-12-13-44-31(18-41)34-30(40-44)21-48-19-23-16-24(43(3)39-23)20-49-25-15-22-7-4-5-8-26(22)32(17-25)47-14-6-9-27-28-10-11-29(38)33(34)35(28)42(2)36(27)37(45)46/h2*4-5,7-8,10-11,15-17H,6,9,12-14,18-21H2,1-3H3,(H,47,48);2*4-5,7-8,10-11,15-17H,6,9,12-14,18-21H2,1-3H3,(H,45,46).

What are the key properties of bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid)?

bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid) has a molecular weight of 2909.34 g/mol, XLogP of 30.94, 4 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis(16-acetyl-21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid);bis(21-chloro-5,16,26-trimethyl-32-oxa-2,9-dithia-5,6,12,13,16,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34,36,38-tridecaene-27-carboxylic acid) is sourced from PubChem (CID 165069589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).