(17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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

C26H38N6O6 — CID 131916894

About (17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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 131916894) has the molecular formula C26H38N6O6 and a molecular weight of 530.63 g/mol. Its IUPAC name is (17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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: 131916894
• Molecular Formula: C26H38N6O6
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.29
• IUPAC Name: (17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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: COC(C)(C)C(=O)N1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc(C)c(c2)OCCCn2cc(nn2)CC1
• InChI: InChI=1S/C26H38N6O6/c1-17-7-8-19-15-21(17)38-14-6-11-32-16-20(29-30-32)9-12-31(25(36)26(3,4)37-5)13-10-27-24(35)22(18(2)33)28-23(19)34/h7-8,15-16,18,22,33H,6,9-14H2,1-5H3,(H,27,35)(H,28,34)/t18-,22+/m1/s1
• InChIKey: WIBSBWJNCLPYLW-GCJKJVERSA-N
• XLogP: 0.46
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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 131916894) is (17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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 COC(C)(C)C(=O)N1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc(C)c(c2)OCCCn2cc(nn2)CC1.

What is the InChIKey of (17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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 WIBSBWJNCLPYLW-GCJKJVERSA-N. The full InChI is InChI=1S/C26H38N6O6/c1-17-7-8-19-15-21(17)38-14-6-11-32-16-20(29-30-32)9-12-31(25(36)26(3,4)37-5)13-10-27-24(35)22(18(2)33)28-23(19)34/h7-8,15-16,18,22,33H,6,9-14H2,1-5H3,(H,27,35)(H,28,34)/t18-,22+/m1/s1.

What are the key properties of (17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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 530.63 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-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 131916894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).