(10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

C33H40N4O7 — CID 131933069

About (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

(10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (PubChem CID 131933069) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

Molecular Properties

• Compound Name: (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
• PubChem CID: 131933069
• Molecular Formula: C33H40N4O7
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.29
• IUPAC Name: (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
• SMILES: Cc1noc(C)c1CC(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3ccc(cc3)CCC(=O)N(CCCO)CC(=O)N[C@H]2C1
• InChI: InChI=1S/C33H40N4O7/c1-22-28(23(2)44-35-22)18-33(41)37-15-13-30-29(19-37)34-31(39)20-36(14-4-16-38)32(40)12-9-24-7-10-26(11-8-24)43-27-6-3-5-25(17-27)21-42-30/h3,5-8,10-11,17,29-30,38H,4,9,12-16,18-21H2,1-2H3,(H,34,39)/t29-,30-/m0/s1
• InChIKey: CBAGDYRKHGMGMG-KYJUHHDHSA-N
• XLogP: 3.09
• TPSA: 134.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The IUPAC name of (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (CID 131933069) is (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

What is the SMILES notation for (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The canonical SMILES for (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is Cc1noc(C)c1CC(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3ccc(cc3)CCC(=O)N(CCCO)CC(=O)N[C@H]2C1.

What is the InChIKey of (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The InChIKey is CBAGDYRKHGMGMG-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-22-28(23(2)44-35-22)18-33(41)37-15-13-30-29(19-37)34-31(39)20-36(14-4-16-38)32(40)12-9-24-7-10-26(11-8-24)43-27-6-3-5-25(17-27)21-42-30/h3,5-8,10-11,17,29-30,38H,4,9,12-16,18-21H2,1-2H3,(H,34,39)/t29-,30-/m0/s1.

What are the key properties of (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

(10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione has a molecular weight of 604.70 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is sourced from PubChem (CID 131933069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).