(18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

C29H39ClN2O9 — CID 54611074

About (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

(18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (PubChem CID 54611074) has the molecular formula C29H39ClN2O9 and a molecular weight of 595.09 g/mol. Its IUPAC name is (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

Molecular Properties

• Compound Name: (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• PubChem CID: 54611074
• Molecular Formula: C29H39ClN2O9
• Molecular Weight: 595.09 g/mol
• Exact Mass: 594.23
• IUPAC Name: (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(C)C2OC
• InChI: InChI=1S/C29H39ClN2O9/c1-15-9-8-10-22(38-6)29(36)14-20(40-27(35)31-29)16(2)26-28(3,41-26)21(33)13-23(34)32(4)18-11-17(25(15)39-7)12-19(37-5)24(18)30/h8-12,16,20-22,25-26,33,36H,13-14H2,1-7H3,(H,31,35)/b10-8+,15-9?
• InChIKey: JEORPNZFJMPGPH-ZUQDCCCTSA-N
• XLogP: 3.26
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.09
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The IUPAC name of (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (CID 54611074) is (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

What is the SMILES notation for (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The canonical SMILES for (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is COc1cc2cc(c1Cl)N(C)C(=O)CC(O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(C)C2OC.

What is the InChIKey of (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The InChIKey is JEORPNZFJMPGPH-ZUQDCCCTSA-N. The full InChI is InChI=1S/C29H39ClN2O9/c1-15-9-8-10-22(38-6)29(36)14-20(40-27(35)31-29)16(2)26-28(3,41-26)21(33)13-23(34)32(4)18-11-17(25(15)39-7)12-19(37-5)24(18)30/h8-12,16,20-22,25-26,33,36H,13-14H2,1-7H3,(H,31,35)/b10-8+,15-9?.

What are the key properties of (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

(18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione has a molecular weight of 595.09 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-11-chloro-6,21-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is sourced from PubChem (CID 54611074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).