[(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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

C75H120ClN5O26S — CID 161150222

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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 161150222) has the molecular formula C75H120ClN5O26S and a molecular weight of 1575.31 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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 161150222
• Molecular Formula: C75H120ClN5O26S
• Molecular Weight: 1575.31 g/mol
• Exact Mass: 1573.76
• 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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: CCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)CC(SCCC(=O)N(C)[C@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C1=O
• InChI: InChI=1S/C75H120ClN5O26S/c1-10-11-12-21-77-65(83)19-24-94-26-28-96-30-32-98-34-36-100-38-40-102-42-44-104-46-45-103-43-41-101-39-37-99-35-33-97-31-29-95-27-25-93-23-14-16-58(82)18-22-81-68(86)51-62(71(81)87)108-47-20-66(84)79(6)56(4)72(88)106-64-52-67(85)80(7)59-49-57(50-60(91-8)69(59)76)48-54(2)15-13-17-63(92-9)75(90)53-61(105-73(89)78-75)55(3)70-74(64,5)107-70/h13,15,17,49-50,55-56,61-64,70,90H,10-12,14,16,18-48,51-53H2,1-9H3,(H,77,83)(H,78,89)/b17-13+,54-15+/t55-,56-,61+,62?,63-,64+,70+,74+,75+/m1/s1
• InChIKey: XKTXDYHRNLEGDC-JJUQTRDTSA-N
• XLogP: 5.40
• TPSA: 350.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 56
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.31
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 161150222) 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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is CCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)CC(SCCC(=O)N(C)[C@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C1=O.

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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is XKTXDYHRNLEGDC-JJUQTRDTSA-N. The full InChI is InChI=1S/C75H120ClN5O26S/c1-10-11-12-21-77-65(83)19-24-94-26-28-96-30-32-98-34-36-100-38-40-102-42-44-104-46-45-103-43-41-101-39-37-99-35-33-97-31-29-95-27-25-93-23-14-16-58(82)18-22-81-68(86)51-62(71(81)87)108-47-20-66(84)79(6)56(4)72(88)106-64-52-67(85)80(7)59-49-57(50-60(91-8)69(59)76)48-54(2)15-13-17-63(92-9)75(90)53-61(105-73(89)78-75)55(3)70-74(64,5)107-70/h13,15,17,49-50,55-56,61-64,70,90H,10-12,14,16,18-48,51-53H2,1-9H3,(H,77,83)(H,78,89)/b17-13+,54-15+/t55-,56-,61+,62?,63-,64+,70+,74+,75+/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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1575.31 g/mol, XLogP of 5.40, 56 rotatable bonds, 3 hydrogen bond donors, and 27 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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 161150222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).