[(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] N-(4-sulfanylbutyl)carbamate

C33H46ClN3O7S — CID 118258190

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] N-(4-sulfanylbutyl)carbamate

[(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] N-(4-sulfanylbutyl)carbamate (PubChem CID 118258190) has the molecular formula C33H46ClN3O7S and a molecular weight of 664.26 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] N-(4-sulfanylbutyl)carbamate.

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] N-(4-sulfanylbutyl)carbamate
• PubChem CID: 118258190
• Molecular Formula: C33H46ClN3O7S
• Molecular Weight: 664.26 g/mol
• Exact Mass: 663.27
• 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] N-(4-sulfanylbutyl)carbamate
• SMILES: C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)NCCCCS)CC(=O)N(C)c2cc(cc(C)c2Cl)C1
• InChI: InChI=1S/C33H46ClN3O7S/c1-19-10-9-11-21(3)33(41)18-25(42-31(40)36-33)22(4)29-32(5,44-29)26(43-30(39)35-12-7-8-13-45)17-27(38)37(6)24-16-23(14-19)15-20(2)28(24)34/h9-11,15-16,21-22,25-26,29,41,45H,7-8,12-14,17-18H2,1-6H3,(H,35,39)(H,36,40)/b11-9+,19-10+
• InChIKey: BCCWJZVNQKDRHY-CQZKQNGQSA-N
• XLogP: 5.48
• TPSA: 129.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.26
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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] N-(4-sulfanylbutyl)carbamate?

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] N-(4-sulfanylbutyl)carbamate (CID 118258190) 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] N-(4-sulfanylbutyl)carbamate.

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] N-(4-sulfanylbutyl)carbamate?

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] N-(4-sulfanylbutyl)carbamate is C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)NCCCCS)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.

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] N-(4-sulfanylbutyl)carbamate?

The InChIKey is BCCWJZVNQKDRHY-CQZKQNGQSA-N. The full InChI is InChI=1S/C33H46ClN3O7S/c1-19-10-9-11-21(3)33(41)18-25(42-31(40)36-33)22(4)29-32(5,44-29)26(43-30(39)35-12-7-8-13-45)17-27(38)37(6)24-16-23(14-19)15-20(2)28(24)34/h9-11,15-16,21-22,25-26,29,41,45H,7-8,12-14,17-18H2,1-6H3,(H,35,39)(H,36,40)/b11-9+,19-10+.

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] N-(4-sulfanylbutyl)carbamate?

[(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] N-(4-sulfanylbutyl)carbamate has a molecular weight of 664.26 g/mol, XLogP of 5.48, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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] N-(4-sulfanylbutyl)carbamate is sourced from PubChem (CID 118258190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).