[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate

C52H75ClN4O14S3 — CID 160917387

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate (PubChem CID 160917387) has the molecular formula C52H75ClN4O14S3 and a molecular weight of 1111.84 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate
• PubChem CID: 160917387
• Molecular Formula: C52H75ClN4O14S3
• Molecular Weight: 1111.84 g/mol
• Exact Mass: 1110.41
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(=O)NCCOCCN1C(=O)CC(SC)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C52H75ClN4O14S3/c1-31-14-12-15-39(67-10)52(65)29-37(69-45(62)30-52)32(2)47-51(6,71-47)40(28-43(60)56(8)35-25-34(24-31)26-36(66-9)46(35)53)70-49(64)33(3)55(7)42(59)17-18-50(4,5)74-73-23-13-16-41(58)54-19-21-68-22-20-57-44(61)27-38(72-11)48(57)63/h12,14-15,25-26,32-33,37-40,47,65H,13,16-24,27-30H2,1-11H3,(H,54,58)/b15-12+,31-14+/t32-,33+,37+,38?,39-,40+,47+,51+,52-/m1/s1
• InChIKey: SROSWVRFBNRWLG-ILSSJSDESA-N
• XLogP: 6.11
• TPSA: 220.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.84
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate (CID 160917387) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(=O)NCCOCCN1C(=O)CC(SC)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate?

The InChIKey is SROSWVRFBNRWLG-ILSSJSDESA-N. The full InChI is InChI=1S/C52H75ClN4O14S3/c1-31-14-12-15-39(67-10)52(65)29-37(69-45(62)30-52)32(2)47-51(6,71-47)40(28-43(60)56(8)35-25-34(24-31)26-36(66-9)46(35)53)70-49(64)33(3)55(7)42(59)17-18-50(4,5)74-73-23-13-16-41(58)54-19-21-68-22-20-57-44(61)27-38(72-11)48(57)63/h12,14-15,25-26,32-33,37-40,47,65H,13,16-24,27-30H2,1-11H3,(H,54,58)/b15-12+,31-14+/t32-,33+,37+,38?,39-,40+,47+,51+,52-/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate has a molecular weight of 1111.84 g/mol, XLogP of 6.11, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate is sourced from PubChem (CID 160917387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).