S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate

C40H40FN3O7S2 — CID 155484831

About S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate

S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate (PubChem CID 155484831) has the molecular formula C40H40FN3O7S2 and a molecular weight of 757.91 g/mol. Its IUPAC name is S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate
• PubChem CID: 155484831
• Molecular Formula: C40H40FN3O7S2
• Molecular Weight: 757.91 g/mol
• Exact Mass: 757.23
• IUPAC Name: S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)O[C@@H]1Cc2ccccc2C[C@H]1SSC(=O)C(C)(C)C)CC3
• InChI: InChI=1S/C40H40FN3O7S2/c1-6-40(49)25-15-29-34-23(17-44(29)35(45)24(25)18-50-36(40)46)33-27(12-11-22-19(2)26(41)16-28(42-34)32(22)33)43-38(48)51-30-13-20-9-7-8-10-21(20)14-31(30)52-53-37(47)39(3,4)5/h7-10,15-16,27,30-31,49H,6,11-14,17-18H2,1-5H3,(H,43,48)/t27-,30+,31+,40-/m0/s1
• InChIKey: OSOSGUKEPLJIMU-MZAKMDKGSA-N
• XLogP: 6.73
• TPSA: 136.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.91
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate (CID 155484831) is S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)O[C@@H]1Cc2ccccc2C[C@H]1SSC(=O)C(C)(C)C)CC3.

What is the InChIKey of S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate?

The InChIKey is OSOSGUKEPLJIMU-MZAKMDKGSA-N. The full InChI is InChI=1S/C40H40FN3O7S2/c1-6-40(49)25-15-29-34-23(17-44(29)35(45)24(25)18-50-36(40)46)33-27(12-11-22-19(2)26(41)16-28(42-34)32(22)33)43-38(48)51-30-13-20-9-7-8-10-21(20)14-31(30)52-53-37(47)39(3,4)5/h7-10,15-16,27,30-31,49H,6,11-14,17-18H2,1-5H3,(H,43,48)/t27-,30+,31+,40-/m0/s1.

What are the key properties of S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate?

S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate has a molecular weight of 757.91 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[(2R,3R)-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 155484831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).