(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione

C30H42N8O5 — CID 131906211

About (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione

(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione (PubChem CID 131906211) has the molecular formula C30H42N8O5 and a molecular weight of 594.72 g/mol. Its IUPAC name is (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione.

Molecular Properties

• Compound Name: (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
• PubChem CID: 131906211
• Molecular Formula: C30H42N8O5
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.33
• IUPAC Name: (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
• SMILES: Cc1ccc2cc1OCCCn1cc(nn1)CCN(C(=O)c1cc(CC(C)C)nn1C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
• InChI: InChI=1S/C30H42N8O5/c1-19(2)15-24-17-25(36(5)34-24)30(42)37-12-9-23-18-38(35-33-23)11-6-14-43-26-16-22(8-7-20(26)3)28(40)32-27(21(4)39)29(41)31-10-13-37/h7-8,16-19,21,27,39H,6,9-15H2,1-5H3,(H,31,41)(H,32,40)/t21-,27+/m1/s1
• InChIKey: CMPLJOKQEHQEEN-ZBLYBZFDSA-N
• XLogP: 1.28
• TPSA: 156.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?

The IUPAC name of (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione (CID 131906211) is (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione.

What is the SMILES notation for (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?

The canonical SMILES for (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione is Cc1ccc2cc1OCCCn1cc(nn1)CCN(C(=O)c1cc(CC(C)C)nn1C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O.

What is the InChIKey of (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?

The InChIKey is CMPLJOKQEHQEEN-ZBLYBZFDSA-N. The full InChI is InChI=1S/C30H42N8O5/c1-19(2)15-24-17-25(36(5)34-24)30(42)37-12-9-23-18-38(35-33-23)11-6-14-43-26-16-22(8-7-20(26)3)28(40)32-27(21(4)39)29(41)31-10-13-37/h7-8,16-19,21,27,39H,6,9-15H2,1-5H3,(H,31,41)(H,32,40)/t21-,27+/m1/s1.

What are the key properties of (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?

(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione has a molecular weight of 594.72 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione is sourced from PubChem (CID 131906211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).