[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate

C57H80ClN5O20S — CID 162089322

About [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate

[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate (PubChem CID 162089322) has the molecular formula C57H80ClN5O20S and a molecular weight of 1222.80 g/mol. Its IUPAC name is [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate
• PubChem CID: 162089322
• Molecular Formula: C57H80ClN5O20S
• Molecular Weight: 1222.80 g/mol
• Exact Mass: 1221.48
• IUPAC Name: [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate
• SMILES: C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)OCCOCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1
• InChI: InChI=1S/C57H80ClN5O20S/c1-35-9-8-10-37(3)57(73)34-42(80-55(72)60-57)38(4)52-56(6,82-52)44(33-48(67)61(7)41-31-40(29-35)30-36(2)51(41)58)81-54(71)39(5)79-26-25-78-27-28-84-43-32-49(68)62(53(43)70)16-13-45(64)59-15-18-75-20-22-77-24-23-76-21-19-74-17-14-50(69)83-63-46(65)11-12-47(63)66/h8-10,30-31,37-39,42-44,52,73H,11-29,32-34H2,1-7H3,(H,59,64)(H,60,72)/b10-8+,35-9+/t37-,38-,39+,42?,43?,44+,52+,56+,57+/m1/s1
• InChIKey: JSFNBTHIAWAOIT-BLIKVMNJSA-N
• XLogP: 3.44
• TPSA: 303.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1222.80
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate?

The IUPAC name of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate (CID 162089322) is [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate.

What is the SMILES notation for [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate?

The canonical SMILES for [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate is C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)OCCOCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.

What is the InChIKey of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate?

The InChIKey is JSFNBTHIAWAOIT-BLIKVMNJSA-N. The full InChI is InChI=1S/C57H80ClN5O20S/c1-35-9-8-10-37(3)57(73)34-42(80-55(72)60-57)38(4)52-56(6,82-52)44(33-48(67)61(7)41-31-40(29-35)30-36(2)51(41)58)81-54(71)39(5)79-26-25-78-27-28-84-43-32-49(68)62(53(43)70)16-13-45(64)59-15-18-75-20-22-77-24-23-76-21-19-74-17-14-50(69)83-63-46(65)11-12-47(63)66/h8-10,30-31,37-39,42-44,52,73H,11-29,32-34H2,1-7H3,(H,59,64)(H,60,72)/b10-8+,35-9+/t37-,38-,39+,42?,43?,44+,52+,56+,57+/m1/s1.

What are the key properties of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate?

[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate has a molecular weight of 1222.80 g/mol, XLogP of 3.44, 29 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate is sourced from PubChem (CID 162089322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).