[(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate

C52H76ClN5O16S — CID 134599925

About [(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate

[(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate (PubChem CID 134599925) has the molecular formula C52H76ClN5O16S and a molecular weight of 1094.72 g/mol. Its IUPAC name is [(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate.

Molecular Properties

• Compound Name: [(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate
• PubChem CID: 134599925
• Molecular Formula: C52H76ClN5O16S
• Molecular Weight: 1094.72 g/mol
• Exact Mass: 1093.47
• IUPAC Name: [(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate
• SMILES: CNC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)CC(SCCO[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C1=O
• InChI: InChI=1S/C52H76ClN5O16S/c1-32-10-9-11-34(3)52(66)31-39(72-50(65)56-52)35(4)47-51(6,74-47)41(30-44(61)57(8)38-28-37(26-32)27-33(2)46(38)53)73-49(64)36(5)71-24-25-75-40-29-45(62)58(48(40)63)15-12-43(60)55-14-17-68-19-21-70-23-22-69-20-18-67-16-13-42(59)54-7/h9-11,27-28,34-36,39-41,47,66H,12-26,29-31H2,1-8H3,(H,54,59)(H,55,60)(H,56,65)/b11-9+,32-10+/t34-,35-,36+,39+,40?,41+,47+,51+,52+/m1/s1
• InChIKey: MHFISKAWWJSOAE-UICLKMGOSA-N
• XLogP: 3.56
• TPSA: 259.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.72
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate?

The IUPAC name of [(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate (CID 134599925) is [(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate.

What is the SMILES notation for [(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate?

The canonical SMILES for [(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate is CNC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)CC(SCCO[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[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-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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate?

The InChIKey is MHFISKAWWJSOAE-UICLKMGOSA-N. The full InChI is InChI=1S/C52H76ClN5O16S/c1-32-10-9-11-34(3)52(66)31-39(72-50(65)56-52)35(4)47-51(6,74-47)41(30-44(61)57(8)38-28-37(26-32)27-33(2)46(38)53)73-49(64)36(5)71-24-25-75-40-29-45(62)58(48(40)63)15-12-43(60)55-14-17-68-19-21-70-23-22-69-20-18-67-16-13-42(59)54-7/h9-11,27-28,34-36,39-41,47,66H,12-26,29-31H2,1-8H3,(H,54,59)(H,55,60)(H,56,65)/b11-9+,32-10+/t34-,35-,36+,39+,40?,41+,47+,51+,52+/m1/s1.

What are the key properties of [(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate?

[(1S,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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate has a molecular weight of 1094.72 g/mol, XLogP of 3.56, 25 rotatable bonds, 4 hydrogen bond donors, and 17 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-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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate is sourced from PubChem (CID 134599925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).