[(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate

C41H56ClN3O16 — CID 134423795

About [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate

[(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate (PubChem CID 134423795) has the molecular formula C41H56ClN3O16 and a molecular weight of 882.36 g/mol. Its IUPAC name is [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 134423795
• Molecular Formula: C41H56ClN3O16
• Molecular Weight: 882.36 g/mol
• Exact Mass: 881.33
• IUPAC Name: [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)OCCOCCOCC(=O)ON1C(=O)CCC1O)[C@]1(C)O[C@H]1[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C41H56ClN3O16/c1-23-9-8-10-30(54-7)41(52)21-29(58-39(51)43-41)24(2)37-40(4,60-37)31(20-34(48)44(5)27-18-26(17-23)19-28(53-6)36(27)42)59-38(50)25(3)57-16-15-55-13-14-56-22-35(49)61-45-32(46)11-12-33(45)47/h8-10,18-19,24-25,29-32,37,46,52H,11-17,20-22H2,1-7H3,(H,43,51)/b10-8+,23-9+/t24-,25+,29?,30-,31+,32?,37+,40+,41+/m1/s1
• InChIKey: FSPRLBZMYXMXBF-TXWYLEHXSA-N
• XLogP: 2.50
• TPSA: 230.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.36
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate (CID 134423795) is [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)OCCOCCOCC(=O)ON1C(=O)CCC1O)[C@]1(C)O[C@H]1[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is FSPRLBZMYXMXBF-TXWYLEHXSA-N. The full InChI is InChI=1S/C41H56ClN3O16/c1-23-9-8-10-30(54-7)41(52)21-29(58-39(51)43-41)24(2)37-40(4,60-37)31(20-34(48)44(5)27-18-26(17-23)19-28(53-6)36(27)42)59-38(50)25(3)57-16-15-55-13-14-56-22-35(49)61-45-32(46)11-12-33(45)47/h8-10,18-19,24-25,29-32,37,46,52H,11-17,20-22H2,1-7H3,(H,43,51)/b10-8+,23-9+/t24-,25+,29?,30-,31+,32?,37+,40+,41+/m1/s1.

What are the key properties of [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate?

[(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 882.36 g/mol, XLogP of 2.50, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-[2-[2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 134423795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).