[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate

C37H51ClF3N3O7S2 — CID 134599945

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate (PubChem CID 134599945) has the molecular formula C37H51ClF3N3O7S2 and a molecular weight of 806.41 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate
• PubChem CID: 134599945
• Molecular Formula: C37H51ClF3N3O7S2
• Molecular Weight: 806.41 g/mol
• Exact Mass: 805.28
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate
• SMILES: CSSCC[C@@H](N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C)C(F)(F)F
• InChI: InChI=1S/C37H51ClF3N3O7S2/c1-20-11-10-12-22(3)36(48)19-27(49-34(47)42-36)23(4)32-35(6,51-32)29(18-30(45)44(8)26-17-25(15-20)16-21(2)31(26)38)50-33(46)24(5)43(7)28(37(39,40)41)13-14-53-52-9/h10-12,16-17,22-24,27-29,32,48H,13-15,18-19H2,1-9H3,(H,42,47)/b12-10+,20-11+/t22-,23-,24+,27+,28-,29+,32+,35+,36+/m1/s1
• InChIKey: AEBFOVCTCCLJMN-LYKLOUMBSA-N
• XLogP: 7.24
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.41
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate (CID 134599945) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate is CSSCC[C@@H](N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C)C(F)(F)F.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate?

The InChIKey is AEBFOVCTCCLJMN-LYKLOUMBSA-N. The full InChI is InChI=1S/C37H51ClF3N3O7S2/c1-20-11-10-12-22(3)36(48)19-27(49-34(47)42-36)23(4)32-35(6,51-32)29(18-30(45)44(8)26-17-25(15-20)16-21(2)31(26)38)50-33(46)24(5)43(7)28(37(39,40)41)13-14-53-52-9/h10-12,16-17,22-24,27-29,32,48H,13-15,18-19H2,1-9H3,(H,42,47)/b12-10+,20-11+/t22-,23-,24+,27+,28-,29+,32+,35+,36+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate has a molecular weight of 806.41 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[(2R)-1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoate is sourced from PubChem (CID 134599945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).