[(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate

C45H67ClN4O11S — CID 155476631

About [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate

[(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate (PubChem CID 155476631) has the molecular formula C45H67ClN4O11S and a molecular weight of 907.57 g/mol. Its IUPAC name is [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate
• PubChem CID: 155476631
• Molecular Formula: C45H67ClN4O11S
• Molecular Weight: 907.57 g/mol
• Exact Mass: 906.42
• IUPAC Name: [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SCC(=O)NCCC(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/C45H67ClN4O11S/c1-26(2)17-19-47-36(51)25-62-43(6,7)18-16-37(52)49(9)29(5)41(54)60-35-23-38(53)50(10)31-21-30(22-32(57-11)39(31)46)20-27(3)14-13-15-34(58-12)45(56)24-33(59-42(55)48-45)28(4)40-44(35,8)61-40/h13-15,21-22,26,28-29,33-35,40,56H,16-20,23-25H2,1-12H3,(H,47,51)(H,48,55)/b15-13+,27-14+/t28-,29+,33+,34-,35+,40+,44-,45+/m1/s1
• InChIKey: ALVQWOFSNULKLE-AJSUKVJNSA-N
• XLogP: 5.97
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.57
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate (CID 155476631) is [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SCC(=O)NCCC(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 [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate?

The InChIKey is ALVQWOFSNULKLE-AJSUKVJNSA-N. The full InChI is InChI=1S/C45H67ClN4O11S/c1-26(2)17-19-47-36(51)25-62-43(6,7)18-16-37(52)49(9)29(5)41(54)60-35-23-38(53)50(10)31-21-30(22-32(57-11)39(31)46)20-27(3)14-13-15-34(58-12)45(56)24-33(59-42(55)48-45)28(4)40-44(35,8)61-40/h13-15,21-22,26,28-29,33-35,40,56H,16-20,23-25H2,1-12H3,(H,47,51)(H,48,55)/b15-13+,27-14+/t28-,29+,33+,34-,35+,40+,44-,45+/m1/s1.

What are the key properties of [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate?

[(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate has a molecular weight of 907.57 g/mol, XLogP of 5.97, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5R,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-[methyl-[4-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate is sourced from PubChem (CID 155476631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).