[(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate

C41H60ClN3O10S — CID 169035364

About [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate

[(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate (PubChem CID 169035364) has the molecular formula C41H60ClN3O10S and a molecular weight of 822.46 g/mol. Its IUPAC name is [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate
• PubChem CID: 169035364
• Molecular Formula: C41H60ClN3O10S
• Molecular Weight: 822.46 g/mol
• Exact Mass: 821.37
• IUPAC Name: [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SC(C)(C)C)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C41H60ClN3O10S/c1-23-15-14-16-30(52-13)41(50)21-29(53-37(49)43-41)24(2)35-40(9,55-35)31(20-32(46)45(11)27-18-26(17-23)19-28(51-12)34(27)42)54-36(48)25(3)44(10)33(47)22-39(7,8)56-38(4,5)6/h14-16,18-19,24-25,29-31,35,50H,17,20-22H2,1-13H3,(H,43,49)/b16-14+,23-15+/t24-,25+,29-,30-,31+,35-,40+,41+/m1/s1
• InChIKey: XKFNILDJVLCQCQ-SRHKYBEBSA-N
• XLogP: 6.21
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.46
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate?

The IUPAC name of [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate (CID 169035364) is [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate.

What is the SMILES notation for [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate?

The canonical SMILES for [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SC(C)(C)C)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate?

The InChIKey is XKFNILDJVLCQCQ-SRHKYBEBSA-N. The full InChI is InChI=1S/C41H60ClN3O10S/c1-23-15-14-16-30(52-13)41(50)21-29(53-37(49)43-41)24(2)35-40(9,55-35)31(20-32(46)45(11)27-18-26(17-23)19-28(51-12)34(27)42)54-36(48)25(3)44(10)33(47)22-39(7,8)56-38(4,5)6/h14-16,18-19,24-25,29-31,35,50H,17,20-22H2,1-13H3,(H,43,49)/b16-14+,23-15+/t24-,25+,29-,30-,31+,35-,40+,41+/m1/s1.

What are the key properties of [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate?

[(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate has a molecular weight of 822.46 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[(3-tert-butylsulfanyl-3-methylbutanoyl)-methylamino]propanoate is sourced from PubChem (CID 169035364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).