[(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate

C127H159Cl3N16O19S — CID 163545138

About [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate

[(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 163545138) has the molecular formula C127H159Cl3N16O19S and a molecular weight of 2352.19 g/mol. Its IUPAC name is [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 163545138
• Molecular Formula: C127H159Cl3N16O19S
• Molecular Weight: 2352.19 g/mol
• Exact Mass: 2349.08
• IUPAC Name: [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: CCCCCC(=O)Nc1cccc(CN(Cc2cc(CN(Cc3cccc(NC(=O)CCCCC)n3)Cc3ncc[nH]3)cc(OCCCCN(Cc3ccc(C(=O)NCCOCCOCCN(Cc4ccc(C(=O)SCCC(=O)N(C)[C@H](C)C(=O)O[C@H]5CC(=O)N(C)c6cc(cc(OC)c6Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]6(O)C[C@H](OC(=O)N6)[C@@H](C)[C@H]6O[C@]56C)cc4)C(=O)C4(c5ccc(Cl)cc5)CCCCC4)cc3)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)c2)Cc2ncc[nH]2)n1
• InChI: InChI=1S/C127H159Cl3N16O19S/c1-11-13-17-34-112(147)138-108-32-26-29-100(136-108)82-143(84-110-131-57-58-132-110)78-92-71-93(79-144(85-111-133-59-60-134-111)83-101-30-27-33-109(137-101)139-113(148)35-18-14-12-2)73-102(72-92)162-64-24-23-62-145(121(154)125(53-19-15-20-54-125)96-44-48-98(128)49-45-96)80-89-36-40-94(41-37-89)118(151)135-61-65-160-67-68-161-66-63-146(122(155)126(55-21-16-22-56-126)97-46-50-99(129)51-47-97)81-90-38-42-95(43-39-90)120(153)166-69-52-114(149)141(7)88(5)119(152)164-107-76-115(150)142(8)103-74-91(75-104(158-9)116(103)130)70-86(3)28-25-31-106(159-10)127(157)77-105(163-123(156)140-127)87(4)117-124(107,6)165-117/h25-33,36-51,57-60,71-75,87-88,105-107,117,157H,11-24,34-35,52-56,61-70,76-85H2,1-10H3,(H,131,132)(H,133,134)(H,135,151)(H,140,156)(H,136,138,147)(H,137,139,148)/b31-25+,86-28+/t87-,88-,105+,106-,107+,117-,124-,127+/m1/s1
• InChIKey: XEOQNNPJMTURHE-SXMYRZEASA-N
• XLogP: 21.25
• TPSA: 418.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2352.19
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate (CID 163545138) is [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate is CCCCCC(=O)Nc1cccc(CN(Cc2cc(CN(Cc3cccc(NC(=O)CCCCC)n3)Cc3ncc[nH]3)cc(OCCCCN(Cc3ccc(C(=O)NCCOCCOCCN(Cc4ccc(C(=O)SCCC(=O)N(C)[C@H](C)C(=O)O[C@H]5CC(=O)N(C)c6cc(cc(OC)c6Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]6(O)C[C@H](OC(=O)N6)[C@@H](C)[C@H]6O[C@]56C)cc4)C(=O)C4(c5ccc(Cl)cc5)CCCCC4)cc3)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)c2)Cc2ncc[nH]2)n1.

What is the InChIKey of [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is XEOQNNPJMTURHE-SXMYRZEASA-N. The full InChI is InChI=1S/C127H159Cl3N16O19S/c1-11-13-17-34-112(147)138-108-32-26-29-100(136-108)82-143(84-110-131-57-58-132-110)78-92-71-93(79-144(85-111-133-59-60-134-111)83-101-30-27-33-109(137-101)139-113(148)35-18-14-12-2)73-102(72-92)162-64-24-23-62-145(121(154)125(53-19-15-20-54-125)96-44-48-98(128)49-45-96)80-89-36-40-94(41-37-89)118(151)135-61-65-160-67-68-161-66-63-146(122(155)126(55-21-16-22-56-126)97-46-50-99(129)51-47-97)81-90-38-42-95(43-39-90)120(153)166-69-52-114(149)141(7)88(5)119(152)164-107-76-115(150)142(8)103-74-91(75-104(158-9)116(103)130)70-86(3)28-25-31-106(159-10)127(157)77-105(163-123(156)140-127)87(4)117-124(107,6)165-117/h25-33,36-51,57-60,71-75,87-88,105-107,117,157H,11-24,34-35,52-56,61-70,76-85H2,1-10H3,(H,131,132)(H,133,134)(H,135,151)(H,140,156)(H,136,138,147)(H,137,139,148)/b31-25+,86-28+/t87-,88-,105+,106-,107+,117-,124-,127+/m1/s1.

What are the key properties of [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate?

[(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 2352.19 g/mol, XLogP of 21.25, 55 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,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] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 163545138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).