[(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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate

C49H69ClN4O11S2 — CID 135127144

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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate (PubChem CID 135127144) has the molecular formula C49H69ClN4O11S2 and a molecular weight of 989.69 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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• PubChem CID: 135127144
• Molecular Formula: C49H69ClN4O11S2
• Molecular Weight: 989.69 g/mol
• Exact Mass: 988.41
• 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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]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)CC1CC3C=CC1C3)[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/C49H69ClN4O11S2/c1-28-12-11-13-38(62-10)49(60)27-37(63-46(59)52-49)29(2)44-48(6,65-44)39(26-42(57)54(8)35-23-32(20-28)24-36(61-9)43(35)50)64-45(58)30(3)53(7)41(56)16-17-47(4,5)67-66-19-18-51-40(55)25-34-22-31-14-15-33(34)21-31/h11-15,23-24,29-31,33-34,37-39,44,60H,16-22,25-27H2,1-10H3,(H,51,55)(H,52,59)/b13-11+,28-12+/t29-,30+,31?,33?,34?,37+,38-,39+,44+,48+,49+/m1/s1
• InChIKey: SUCCTUWXDBGFIQ-KCTNQHFNSA-N
• XLogP: 7.17
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.69
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate (CID 135127144) 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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]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)CC1CC3C=CC1C3)[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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The InChIKey is SUCCTUWXDBGFIQ-KCTNQHFNSA-N. The full InChI is InChI=1S/C49H69ClN4O11S2/c1-28-12-11-13-38(62-10)49(60)27-37(63-46(59)52-49)29(2)44-48(6,65-44)39(26-42(57)54(8)35-23-32(20-28)24-36(61-9)43(35)50)64-45(58)30(3)53(7)41(56)16-17-47(4,5)67-66-19-18-51-40(55)25-34-22-31-14-15-33(34)21-31/h11-15,23-24,29-31,33-34,37-39,44,60H,16-22,25-27H2,1-10H3,(H,51,55)(H,52,59)/b13-11+,28-12+/t29-,30+,31?,33?,34?,37+,38-,39+,44+,48+,49+/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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate has a molecular weight of 989.69 g/mol, XLogP of 7.17, 15 rotatable bonds, 3 hydrogen bond donors, and 13 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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate is sourced from PubChem (CID 135127144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).