(10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione

C31H40N6O5 — CID 155913413

About (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione

(10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione (PubChem CID 155913413) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione.

Molecular Properties

• Compound Name: (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
• PubChem CID: 155913413
• Molecular Formula: C31H40N6O5
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
• SMILES: COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)CC(C)C)CCNC2=O
• InChI: InChI=1S/C31H40N6O5/c1-20(2)17-27(39)36-14-13-32-31(40)23-11-12-24(41-5)25(18-23)42-16-15-37-30(28(21(3)4)33-26(38)19-36)34-29(35-37)22-9-7-6-8-10-22/h6-12,18,20-21,28H,13-17,19H2,1-5H3,(H,32,40)(H,33,38)/t28-/m1/s1
• InChIKey: PYRBKNAJVKLVSG-MUUNZHRXSA-N
• XLogP: 3.46
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

The IUPAC name of (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione (CID 155913413) is (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione.

What is the SMILES notation for (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

The canonical SMILES for (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione is COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)CC(C)C)CCNC2=O.

What is the InChIKey of (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

The InChIKey is PYRBKNAJVKLVSG-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-20(2)17-27(39)36-14-13-32-31(40)23-11-12-24(41-5)25(18-23)42-16-15-37-30(28(21(3)4)33-26(38)19-36)34-29(35-37)22-9-7-6-8-10-22/h6-12,18,20-21,28H,13-17,19H2,1-5H3,(H,32,40)(H,33,38)/t28-/m1/s1.

What are the key properties of (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

(10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione has a molecular weight of 576.70 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione is sourced from PubChem (CID 155913413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).