2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone

C128H159N15O12S5 — CID 159612384

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 159612384) has the molecular formula C128H159N15O12S5 and a molecular weight of 2260.11 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone
• PubChem CID: 159612384
• Molecular Formula: C128H159N15O12S5
• Molecular Weight: 2260.11 g/mol
• Exact Mass: 2258.09
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone
• SMILES: CC12Cc3cnn(C(C)(C)C)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1.Cn1c(SCC(=O)[C@@]2(O)CCC3C4CCC5=Cc6c(cnn6C(C)(C)C)CC5(C)C4C(O)CC32C)nc2ccccc21.[C-]#[N+]CCn1ncc2c1C=C1CCC3C(C(O)CC4(C)C3CC[C@]4(O)C(=O)CSc3cccc(C)n3)C1(C)C2.[C-]#[N+]CCn1ncc2c1C=C1CCC3C(C(O)CC4(C)C3CC[C@]4(O)C(=O)CSc3ccccn3)C1(C)C2
• InChI: InChI=1S/C34H44N4O3S.C33H41N3O3S2.C31H38N4O3S.C30H36N4O3S/c1-31(2,3)38-26-15-21-11-12-22-23-13-14-34(41,28(40)19-42-30-36-24-9-7-8-10-25(24)37(30)6)33(23,5)17-27(39)29(22)32(21,4)16-20(26)18-35-38;1-30(2,3)36-24-14-20-10-11-21-22-12-13-33(39,27(38)18-40-29-35-23-8-6-7-9-26(23)41-29)32(22,5)16-25(37)28(21)31(20,4)15-19(24)17-34-36;1-19-6-5-7-27(34-19)39-18-26(37)31(38)11-10-23-22-9-8-21-14-24-20(17-33-35(24)13-12-32-4)15-29(21,2)28(22)25(36)16-30(23,31)3;1-28-15-19-17-33-34(13-12-31-3)23(19)14-20(28)7-8-21-22-9-10-30(37,29(22,2)16-24(35)27(21)28)25(36)18-38-26-6-4-5-11-32-26/h7-10,15,18,22-23,27,29,39,41H,11-14,16-17,19H2,1-6H3;6-9,14,17,21-22,25,28,37,39H,10-13,15-16,18H2,1-5H3;5-7,14,17,22-23,25,28,36,38H,8-13,15-16,18H2,1-3H3;4-6,11,14,17,21-22,24,27,35,37H,7-10,12-13,15-16,18H2,1-2H3/t22?,23?,27?,29?,32?,33?,34-;21?,22?,25?,28?,31?,32?,33-;22?,23?,25?,28?,29?,30?,31-;21?,22?,24?,27?,28?,29?,30-/m0000/s1
• InChIKey: MMWAXPVFDZCSSJ-HUKFXHCZSA-N
• XLogP: 21.46
• TPSA: 366.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2260.11
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone (CID 159612384) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone is CC12Cc3cnn(C(C)(C)C)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1.Cn1c(SCC(=O)[C@@]2(O)CCC3C4CCC5=Cc6c(cnn6C(C)(C)C)CC5(C)C4C(O)CC32C)nc2ccccc21.[C-]#[N+]CCn1ncc2c1C=C1CCC3C(C(O)CC4(C)C3CC[C@]4(O)C(=O)CSc3cccc(C)n3)C1(C)C2.[C-]#[N+]CCn1ncc2c1C=C1CCC3C(C(O)CC4(C)C3CC[C@]4(O)C(=O)CSc3ccccn3)C1(C)C2.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone?

The InChIKey is MMWAXPVFDZCSSJ-HUKFXHCZSA-N. The full InChI is InChI=1S/C34H44N4O3S.C33H41N3O3S2.C31H38N4O3S.C30H36N4O3S/c1-31(2,3)38-26-15-21-11-12-22-23-13-14-34(41,28(40)19-42-30-36-24-9-7-8-10-25(24)37(30)6)33(23,5)17-27(39)29(22)32(21,4)16-20(26)18-35-38;1-30(2,3)36-24-14-20-10-11-21-22-12-13-33(39,27(38)18-40-29-35-23-8-6-7-9-26(23)41-29)32(22,5)16-25(37)28(21)31(20,4)15-19(24)17-34-36;1-19-6-5-7-27(34-19)39-18-26(37)31(38)11-10-23-22-9-8-21-14-24-20(17-33-35(24)13-12-32-4)15-29(21,2)28(22)25(36)16-30(23,31)3;1-28-15-19-17-33-34(13-12-31-3)23(19)14-20(28)7-8-21-22-9-10-30(37,29(22,2)16-24(35)27(21)28)25(36)18-38-26-6-4-5-11-32-26/h7-10,15,18,22-23,27,29,39,41H,11-14,16-17,19H2,1-6H3;6-9,14,17,21-22,25,28,37,39H,10-13,15-16,18H2,1-5H3;5-7,14,17,22-23,25,28,36,38H,8-13,15-16,18H2,1-3H3;4-6,11,14,17,21-22,24,27,35,37H,7-10,12-13,15-16,18H2,1-2H3/t22?,23?,27?,29?,32?,33?,34-;21?,22?,25?,28?,31?,32?,33-;22?,23?,25?,28?,29?,30?,31-;21?,22?,24?,27?,28?,29?,30-/m0000/s1.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone?

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 2260.11 g/mol, XLogP of 21.46, 20 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-tert-butyl-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-tert-butyl-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)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-[(6-methyl-2-pyridinyl)sulfanyl]ethanone;1-[(17R,20S)-17,20-dihydroxy-7-(2-isocyanoethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 159612384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).