2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone

C105H110F3N11O10S4 — CID 158621420

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone (PubChem CID 158621420) has the molecular formula C105H110F3N11O10S4 and a molecular weight of 1871.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone
• PubChem CID: 158621420
• Molecular Formula: C105H110F3N11O10S4
• Molecular Weight: 1871.36 g/mol
• Exact Mass: 1869.73
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone
• SMILES: CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1.CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1.Cn1c(SCC(=O)[C@@]2(O)CCC3C4CCC5=Cc6c(cnn6-c6ccc(F)cc6)CC5(C)C4C(O)CC32C)nc2ccccc21
• InChI: InChI=1S/C36H39FN4O3S.C35H36FN3O3S2.C34H35FN4O4S/c1-34-17-21-19-38-41(24-11-9-23(37)10-12-24)29(21)16-22(34)8-13-25-26-14-15-36(44,35(26,2)18-30(42)32(25)34)31(43)20-45-33-39-27-6-4-5-7-28(27)40(33)3;1-33-16-20-18-37-39(23-10-8-22(36)9-11-23)27(20)15-21(33)7-12-24-25-13-14-35(42,34(25,2)17-28(40)31(24)33)30(41)19-43-32-38-26-5-3-4-6-29(26)44-32;1-32-15-19-17-37-39(22-8-6-21(35)7-9-22)25(19)14-20(32)5-10-23-24-11-12-34(42,33(24,2)16-26(40)29(23)32)28(41)18-44-31-38-30-27(43-31)4-3-13-36-30/h4-7,9-12,16,19,25-26,30,32,42,44H,8,13-15,17-18,20H2,1-3H3;3-6,8-11,15,18,24-25,28,31,40,42H,7,12-14,16-17,19H2,1-2H3;3-4,6-9,13-14,17,23-24,26,29,40,42H,5,10-12,15-16,18H2,1-2H3/t25?,26?,30?,32?,34?,35?,36-;24?,25?,28?,31?,33?,34?,35-;23?,24?,26?,29?,32?,33?,34-/m000/s1
• InChIKey: HYAUVQZTEDIYSC-MZHNPOGCSA-N
• XLogP: 18.80
• TPSA: 295.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.36
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone (CID 158621420) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1.CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1.Cn1c(SCC(=O)[C@@]2(O)CCC3C4CCC5=Cc6c(cnn6-c6ccc(F)cc6)CC5(C)C4C(O)CC32C)nc2ccccc21.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone?

The InChIKey is HYAUVQZTEDIYSC-MZHNPOGCSA-N. The full InChI is InChI=1S/C36H39FN4O3S.C35H36FN3O3S2.C34H35FN4O4S/c1-34-17-21-19-38-41(24-11-9-23(37)10-12-24)29(21)16-22(34)8-13-25-26-14-15-36(44,35(26,2)18-30(42)32(25)34)31(43)20-45-33-39-27-6-4-5-7-28(27)40(33)3;1-33-16-20-18-37-39(23-10-8-22(36)9-11-23)27(20)15-21(33)7-12-24-25-13-14-35(42,34(25,2)17-28(40)31(24)33)30(41)19-43-32-38-26-5-3-4-6-29(26)44-32;1-32-15-19-17-37-39(22-8-6-21(35)7-9-22)25(19)14-20(32)5-10-23-24-11-12-34(42,33(24,2)16-26(40)29(23)32)28(41)18-44-31-38-30-27(43-31)4-3-13-36-30/h4-7,9-12,16,19,25-26,30,32,42,44H,8,13-15,17-18,20H2,1-3H3;3-6,8-11,15,18,24-25,28,31,40,42H,7,12-14,16-17,19H2,1-2H3;3-4,6-9,13-14,17,23-24,26,29,40,42H,5,10-12,15-16,18H2,1-2H3/t25?,26?,30?,32?,34?,35?,36-;24?,25?,28?,31?,33?,34?,35-;23?,24?,26?,29?,32?,33?,34-/m000/s1.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone?

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone has a molecular weight of 1871.36 g/mol, XLogP of 18.80, 15 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone is sourced from PubChem (CID 158621420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).