S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate

C33H36FN3O7S2 — CID 155484830

About S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate

S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate (PubChem CID 155484830) has the molecular formula C33H36FN3O7S2 and a molecular weight of 669.80 g/mol. Its IUPAC name is S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate
• PubChem CID: 155484830
• Molecular Formula: C33H36FN3O7S2
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.20
• IUPAC Name: S-[(2S)-1-[[(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]propan-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)OC[C@H](C)SSC(=O)C(C)(C)C)CC3
• InChI: InChI=1S/C33H36FN3O7S2/c1-7-33(42)20-10-24-27-18(12-37(24)28(38)19(20)14-43-29(33)39)26-22(9-8-17-16(3)21(34)11-23(35-27)25(17)26)36-31(41)44-13-15(2)45-46-30(40)32(4,5)6/h10-11,15,22,42H,7-9,12-14H2,1-6H3,(H,36,41)/t15-,22-,33-/m0/s1
• InChIKey: SGZSVQBQAXOGLY-HGMQLLMQSA-N
• XLogP: 5.58
• TPSA: 136.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	5.58
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-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate?

The IUPAC name of S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate (CID 155484830) is S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate?

The canonical SMILES for S-[(2S)-1-[[(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]propan-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)OC[C@H](C)SSC(=O)C(C)(C)C)CC3.

What is the InChIKey of S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate?

The InChIKey is SGZSVQBQAXOGLY-HGMQLLMQSA-N. The full InChI is InChI=1S/C33H36FN3O7S2/c1-7-33(42)20-10-24-27-18(12-37(24)28(38)19(20)14-43-29(33)39)26-22(9-8-17-16(3)21(34)11-23(35-27)25(17)26)36-31(41)44-13-15(2)45-46-30(40)32(4,5)6/h10-11,15,22,42H,7-9,12-14H2,1-6H3,(H,36,41)/t15-,22-,33-/m0/s1.

What are the key properties of S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate?

S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate has a molecular weight of 669.80 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2S)-1-[[(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]propan-2-yl]sulfanyl 2,2-dimethylpropanethioate is sourced from PubChem (CID 155484830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).