12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid

C37H39FN6O3S2 — CID 156512772

About 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid

12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid (PubChem CID 156512772) has the molecular formula C37H39FN6O3S2 and a molecular weight of 698.89 g/mol. Its IUPAC name is 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid
• PubChem CID: 156512772
• Molecular Formula: C37H39FN6O3S2
• Molecular Weight: 698.89 g/mol
• Exact Mass: 698.25
• IUPAC Name: 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid
• SMILES: Cc1nn(C23CC2C3)c2c1-c1c(F)ccc3c(c(C(=O)O)n(C)c13)CCCOc1cc(cc3c1NCCC3)SCc1cc(nn1C)CSC2
• InChI: InChI=1S/C37H39FN6O3S2/c1-20-31-29(44(40-20)37-15-22(37)16-37)19-48-17-23-13-24(43(3)41-23)18-49-25-12-21-6-4-10-39-33(21)30(14-25)47-11-5-7-26-27-8-9-28(38)32(31)34(27)42(2)35(26)36(45)46/h8-9,12-14,22,39H,4-7,10-11,15-19H2,1-3H3,(H,45,46)
• InChIKey: JFPQCNADYBWDRJ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 99.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.89
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid?

The IUPAC name of 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid (CID 156512772) is 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid.

What is the SMILES notation for 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid?

The canonical SMILES for 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid is Cc1nn(C23CC2C3)c2c1-c1c(F)ccc3c(c(C(=O)O)n(C)c13)CCCOc1cc(cc3c1NCCC3)SCc1cc(nn1C)CSC2.

What is the InChIKey of 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid?

The InChIKey is JFPQCNADYBWDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O3S2/c1-20-31-29(44(40-20)37-15-22(37)16-37)19-48-17-23-13-24(43(3)41-23)18-49-25-12-21-6-4-10-39-33(21)30(14-25)47-11-5-7-26-27-8-9-28(38)32(31)34(27)42(2)35(26)36(45)46/h8-9,12-14,22,39H,4-7,10-11,15-19H2,1-3H3,(H,45,46).

What are the key properties of 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid?

12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid has a molecular weight of 698.89 g/mol, XLogP of 7.45, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1-bicyclo[1.1.0]butanyl)-17-fluoro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid is sourced from PubChem (CID 156512772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).