(3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione

C29H39ClN2O7 — CID 24883885

About (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione

(3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione (PubChem CID 24883885) has the molecular formula C29H39ClN2O7 and a molecular weight of 563.09 g/mol. Its IUPAC name is (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
• PubChem CID: 24883885
• Molecular Formula: C29H39ClN2O7
• Molecular Weight: 563.09 g/mol
• Exact Mass: 562.24
• IUPAC Name: (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(O)/C(C)=C/C(C)C1CC(OC)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C29H39ClN2O7/c1-17-9-8-10-25(37-6)29(38-7)16-24(39-28(35)31-29)19(3)12-18(2)22(33)15-26(34)32(4)21-13-20(11-17)14-23(36-5)27(21)30/h8-10,12-14,19,22,24-25,33H,11,15-16H2,1-7H3,(H,31,35)/b10-8+,17-9+,18-12+
• InChIKey: YXFUMAMSKPPTCV-MGQIMKPRSA-N
• XLogP: 4.56
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.09
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?

The IUPAC name of (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione (CID 24883885) is (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione.

What is the SMILES notation for (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?

The canonical SMILES for (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione is COc1cc2cc(c1Cl)N(C)C(=O)CC(O)/C(C)=C/C(C)C1CC(OC)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?

The InChIKey is YXFUMAMSKPPTCV-MGQIMKPRSA-N. The full InChI is InChI=1S/C29H39ClN2O7/c1-17-9-8-10-25(37-6)29(38-7)16-24(39-28(35)31-29)19(3)12-18(2)22(33)15-26(34)32(4)21-13-20(11-17)14-23(36-5)27(21)30/h8-10,12-14,19,22,24-25,33H,11,15-16H2,1-7H3,(H,31,35)/b10-8+,17-9+,18-12+.

What are the key properties of (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?

(3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione has a molecular weight of 563.09 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione is sourced from PubChem (CID 24883885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).