(14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C30H38N6O7 — CID 135115515

About (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 135115515) has the molecular formula C30H38N6O7 and a molecular weight of 594.67 g/mol. Its IUPAC name is (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

• Compound Name: (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• PubChem CID: 135115515
• Molecular Formula: C30H38N6O7
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.28
• IUPAC Name: (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• SMILES: COc1ccc(C(=O)N2CCCNC(=O)[C@@H](C)NC(=O)c3ccc(C)cc3OCCCn3cc(nn3)C2)c(OC)c1OC
• InChI: InChI=1S/C30H38N6O7/c1-19-8-9-22-25(16-19)43-15-7-14-36-18-21(33-34-36)17-35(13-6-12-31-28(37)20(2)32-29(22)38)30(39)23-10-11-24(40-3)27(42-5)26(23)41-4/h8-11,16,18,20H,6-7,12-15,17H2,1-5H3,(H,31,37)(H,32,38)/t20-/m1/s1
• InChIKey: JOUBXCSKDNFFAT-HXUWFJFHSA-N
• XLogP: 2.36
• TPSA: 146.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The IUPAC name of (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 135115515) is (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

What is the SMILES notation for (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The canonical SMILES for (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is COc1ccc(C(=O)N2CCCNC(=O)[C@@H](C)NC(=O)c3ccc(C)cc3OCCCn3cc(nn3)C2)c(OC)c1OC.

What is the InChIKey of (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The InChIKey is JOUBXCSKDNFFAT-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H38N6O7/c1-19-8-9-22-25(16-19)43-15-7-14-36-18-21(33-34-36)17-35(13-6-12-31-28(37)20(2)32-29(22)38)30(39)23-10-11-24(40-3)27(42-5)26(23)41-4/h8-11,16,18,20H,6-7,12-15,17H2,1-5H3,(H,31,37)(H,32,38)/t20-/m1/s1.

What are the key properties of (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

(14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 594.67 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 135115515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).