[(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate

C47H64ClN5O13S2 — CID 135303566

About [(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate

[(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate (PubChem CID 135303566) has the molecular formula C47H64ClN5O13S2 and a molecular weight of 1006.64 g/mol. Its IUPAC name is [(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• PubChem CID: 135303566
• Molecular Formula: C47H64ClN5O13S2
• Molecular Weight: 1006.64 g/mol
• Exact Mass: 1005.36
• IUPAC Name: [(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCNC(=O)CCN1C(=O)C=CC1=O)[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/C47H64ClN5O13S2/c1-27-12-11-13-34(63-10)47(61)26-33(64-44(60)50-47)28(2)42-46(6,66-42)35(25-40(58)52(8)31-23-30(22-27)24-32(62-9)41(31)48)65-43(59)29(3)51(7)37(55)16-18-45(4,5)68-67-21-19-49-36(54)17-20-53-38(56)14-15-39(53)57/h11-15,23-24,28-29,33-35,42,61H,16-22,25-26H2,1-10H3,(H,49,54)(H,50,60)/b13-11+,27-12+/t28-,29+,33+,34-,35+,42+,46+,47+/m1/s1
• InChIKey: JSCZVLSKVHWADO-ZLZQIMGVSA-N
• XLogP: 4.89
• TPSA: 222.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate (CID 135303566) is [(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCNC(=O)CCN1C(=O)C=CC1=O)[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,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The InChIKey is JSCZVLSKVHWADO-ZLZQIMGVSA-N. The full InChI is InChI=1S/C47H64ClN5O13S2/c1-27-12-11-13-34(63-10)47(61)26-33(64-44(60)50-47)28(2)42-46(6,66-42)35(25-40(58)52(8)31-23-30(22-27)24-32(62-9)41(31)48)65-43(59)29(3)51(7)37(55)16-18-45(4,5)68-67-21-19-49-36(54)17-20-53-38(56)14-15-39(53)57/h11-15,23-24,28-29,33-35,42,61H,16-22,25-26H2,1-10H3,(H,49,54)(H,50,60)/b13-11+,27-12+/t28-,29+,33+,34-,35+,42+,46+,47+/m1/s1.

What are the key properties of [(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

[(1S,2R,3S,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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate has a molecular weight of 1006.64 g/mol, XLogP of 4.89, 16 rotatable bonds, 3 hydrogen bond donors, and 15 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-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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate is sourced from PubChem (CID 135303566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).