(4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione

C27H35N3O6 — CID 90160267

About (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione

(4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione (PubChem CID 90160267) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione.

Molecular Properties

• Compound Name: (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione
• PubChem CID: 90160267
• Molecular Formula: C27H35N3O6
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.25
• IUPAC Name: (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione
• SMILES: CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C/c1cccc3c1CCN(C3)C(=O)O2
• InChI: InChI=1S/C27H35N3O6/c1-17(2)24-25(32)30-16-21(14-23(30)18(3)31)36-27(34)29-12-11-22-19(9-7-10-20(22)15-29)8-5-4-6-13-35-26(33)28-24/h5,7-10,17,21,23-24H,4,6,11-16H2,1-3H3,(H,28,33)/b8-5+/t21-,23+,24+/m1/s1
• InChIKey: SFQBRJLYSUMUFQ-FFWBBPJXSA-N
• XLogP: 3.30
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione?

The IUPAC name of (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione (CID 90160267) is (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione.

What is the SMILES notation for (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione?

The canonical SMILES for (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione is CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C/c1cccc3c1CCN(C3)C(=O)O2.

What is the InChIKey of (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione?

The InChIKey is SFQBRJLYSUMUFQ-FFWBBPJXSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-17(2)24-25(32)30-16-21(14-23(30)18(3)31)36-27(34)29-12-11-22-19(9-7-10-20(22)15-29)8-5-4-6-13-35-26(33)28-24/h5,7-10,17,21,23-24H,4,6,11-16H2,1-3H3,(H,28,33)/b8-5+/t21-,23+,24+/m1/s1.

What are the key properties of (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione?

(4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione has a molecular weight of 497.59 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione is sourced from PubChem (CID 90160267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).