[(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate

C56H85ClN4O11S2 — CID 167023842

About [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 167023842) has the molecular formula C56H85ClN4O11S2 and a molecular weight of 1089.90 g/mol. Its IUPAC name is [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 167023842
• Molecular Formula: C56H85ClN4O11S2
• Molecular Weight: 1089.90 g/mol
• Exact Mass: 1088.53
• IUPAC Name: [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=O)NC1CCC3CCCCCCC(CCC3)CC1)C1(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/C56H85ClN4O11S2/c1-35-16-14-21-46(69-9)56(67)34-45(70-54(66)59-56)37(3)52-55(5,72-52)47(33-50(64)61(7)43-31-41(30-35)32-44(68-8)51(43)57)71-53(65)38(4)60(6)49(63)28-29-73-74-36(2)22-27-48(62)58-42-25-23-39-17-12-10-11-13-18-40(24-26-42)20-15-19-39/h14,16,21,31-32,36-40,42,45-47,52,67H,10-13,15,17-20,22-30,33-34H2,1-9H3,(H,58,62)(H,59,66)/b21-14+,35-16+/t36?,37-,38+,39?,40?,42?,45+,46-,47+,52+,55?,56+/m1/s1
• InChIKey: YAZWTMVSIBCLAH-ZZGWVERGSA-N
• XLogP: 10.27
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.90
LogP ≤ 5	10.27
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate (CID 167023842) is [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=O)NC1CCC3CCCCCCC(CCC3)CC1)C1(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,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is YAZWTMVSIBCLAH-ZZGWVERGSA-N. The full InChI is InChI=1S/C56H85ClN4O11S2/c1-35-16-14-21-46(69-9)56(67)34-45(70-54(66)59-56)37(3)52-55(5,72-52)47(33-50(64)61(7)43-31-41(30-35)32-44(68-8)51(43)57)71-53(65)38(4)60(6)49(63)28-29-73-74-36(2)22-27-48(62)58-42-25-23-39-17-12-10-11-13-18-40(24-26-42)20-15-19-39/h14,16,21,31-32,36-40,42,45-47,52,67H,10-13,15,17-20,22-30,33-34H2,1-9H3,(H,58,62)(H,59,66)/b21-14+,35-16+/t36?,37-,38+,39?,40?,42?,45+,46-,47+,52+,55?,56+/m1/s1.

What are the key properties of [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

[(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1089.90 g/mol, XLogP of 10.27, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,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-[3-[[5-(11-bicyclo[6.5.3]hexadecanylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 167023842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).