[(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate

C44H64ClN3O9S2 — CID 58324618

About [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate

[(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate (PubChem CID 58324618) has the molecular formula C44H64ClN3O9S2 and a molecular weight of 878.59 g/mol. Its IUPAC name is [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate
• PubChem CID: 58324618
• Molecular Formula: C44H64ClN3O9S2
• Molecular Weight: 878.59 g/mol
• Exact Mass: 877.38
• IUPAC Name: [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate
• SMILES: CCC(=O)CCCSSC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C
• InChI: InChI=1S/C44H64ClN3O9S2/c1-12-32(49)17-14-20-58-59-42(7,8)19-18-36(50)47(10)30(6)40(52)56-35-24-37(51)48(11)33-23-31(22-27(3)38(33)45)21-26(2)15-13-16-28(4)44(54)25-34(55-41(53)46-44)29(5)39-43(35,9)57-39/h13,15-16,22-23,28-30,34-35,39,54H,12,14,17-21,24-25H2,1-11H3,(H,46,53)/b16-13+,26-15+/t28?,29?,30-,34?,35?,39?,43?,44?/m0/s1
• InChIKey: KKRQNTFDWZCPDX-PXJBSJLKSA-N
• XLogP: 8.13
• TPSA: 155.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.59
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate?

The IUPAC name of [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate (CID 58324618) is [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate.

What is the SMILES notation for [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate?

The canonical SMILES for [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate is CCC(=O)CCCSSC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C.

What is the InChIKey of [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate?

The InChIKey is KKRQNTFDWZCPDX-PXJBSJLKSA-N. The full InChI is InChI=1S/C44H64ClN3O9S2/c1-12-32(49)17-14-20-58-59-42(7,8)19-18-36(50)47(10)30(6)40(52)56-35-24-37(51)48(11)33-23-31(22-27(3)38(33)45)21-26(2)15-13-16-28(4)44(54)25-34(55-41(53)46-44)29(5)39-43(35,9)57-39/h13,15-16,22-23,28-30,34-35,39,54H,12,14,17-21,24-25H2,1-11H3,(H,46,53)/b16-13+,26-15+/t28?,29?,30-,34?,35?,39?,43?,44?/m0/s1.

What are the key properties of [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate?

[(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate has a molecular weight of 878.59 g/mol, XLogP of 8.13, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-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-[methyl-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate is sourced from PubChem (CID 58324618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).