[(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate

C36H50ClN3O10S2 — CID 123575382

About [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate

[(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate (PubChem CID 123575382) has the molecular formula C36H50ClN3O10S2 and a molecular weight of 784.39 g/mol. Its IUPAC name is [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate
• PubChem CID: 123575382
• Molecular Formula: C36H50ClN3O10S2
• Molecular Weight: 784.39 g/mol
• Exact Mass: 783.26
• IUPAC Name: [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](CCS(C)=S)N(C)C(C)=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2
• InChI: InChI=1S/C36H50ClN3O10S2/c1-20-11-10-12-28(47-8)36(45)19-27(48-34(44)38-36)21(2)32-35(4,50-32)29(49-33(43)24(13-14-52(9)51)39(5)22(3)41)18-30(42)40(6)25-16-23(15-20)17-26(46-7)31(25)37/h10-12,16-17,21,24,27-29,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/t21-,24-,27+,28-,29+,32?,35+,36+,52?/m1/s1
• InChIKey: KGTZATDBLFVBBJ-NFXVJSLMSA-N
• XLogP: 3.61
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.39
LogP ≤ 5	3.61
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 [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate?

The IUPAC name of [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate (CID 123575382) is [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate.

What is the SMILES notation for [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate?

The canonical SMILES for [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](CCS(C)=S)N(C)C(C)=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2.

What is the InChIKey of [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate?

The InChIKey is KGTZATDBLFVBBJ-NFXVJSLMSA-N. The full InChI is InChI=1S/C36H50ClN3O10S2/c1-20-11-10-12-28(47-8)36(45)19-27(48-34(44)38-36)21(2)32-35(4,50-32)29(49-33(43)24(13-14-52(9)51)39(5)22(3)41)18-30(42)40(6)25-16-23(15-20)17-26(46-7)31(25)37/h10-12,16-17,21,24,27-29,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/t21-,24-,27+,28-,29+,32?,35+,36+,52?/m1/s1.

What are the key properties of [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate?

[(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate has a molecular weight of 784.39 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,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] (2R)-2-[acetyl(methyl)amino]-4-methylsulfinothioylbutanoate is sourced from PubChem (CID 123575382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).