(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane

C52H57BrF2N4O9S2 — CID 165052016

About (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane

(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane (PubChem CID 165052016) has the molecular formula C52H57BrF2N4O9S2 and a molecular weight of 1064.08 g/mol. Its IUPAC name is (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane.

Molecular Properties

• Compound Name: (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane
• PubChem CID: 165052016
• Molecular Formula: C52H57BrF2N4O9S2
• Molecular Weight: 1064.08 g/mol
• Exact Mass: 1062.27
• IUPAC Name: (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane
• SMILES: C.C.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(SC)cc1c2CCCCBr.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(SC)cc1c2CCCCO
• InChI: InChI=1S/C25H24BrFN2O4S.C25H25FN2O5S.2CH4/c1-3-25(32)17-9-20-22-15(11-29(20)23(30)16(17)12-33-24(25)31)13(6-4-5-7-26)14-8-21(34-2)18(27)10-19(14)28-22;1-3-25(32)17-9-20-22-15(11-28(20)23(30)16(17)12-33-24(25)31)13(6-4-5-7-29)14-8-21(34-2)18(26)10-19(14)27-22;;/h8-10,32H,3-7,11-12H2,1-2H3;8-10,29,32H,3-7,11-12H2,1-2H3;2*1H4/t2*25-;;/m00../s1
• InChIKey: PUSIPHJOCHCDQV-JYZJSCLGSA-N
• XLogP: 9.19
• TPSA: 183.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.08
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane?

The IUPAC name of (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane (CID 165052016) is (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane.

What is the SMILES notation for (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane?

The canonical SMILES for (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane is C.C.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(SC)cc1c2CCCCBr.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(SC)cc1c2CCCCO.

What is the InChIKey of (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane?

The InChIKey is PUSIPHJOCHCDQV-JYZJSCLGSA-N. The full InChI is InChI=1S/C25H24BrFN2O4S.C25H25FN2O5S.2CH4/c1-3-25(32)17-9-20-22-15(11-29(20)23(30)16(17)12-33-24(25)31)13(6-4-5-7-26)14-8-21(34-2)18(27)10-19(14)28-22;1-3-25(32)17-9-20-22-15(11-28(20)23(30)16(17)12-33-24(25)31)13(6-4-5-7-29)14-8-21(34-2)18(26)10-19(14)27-22;;/h8-10,32H,3-7,11-12H2,1-2H3;8-10,29,32H,3-7,11-12H2,1-2H3;2*1H4/t2*25-;;/m00../s1.

What are the key properties of (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane?

(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane has a molecular weight of 1064.08 g/mol, XLogP of 9.19, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane is sourced from PubChem (CID 165052016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).