(2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C37H45N5O4 — CID 149327969

About (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 149327969) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• PubChem CID: 149327969
• Molecular Formula: C37H45N5O4
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.35
• IUPAC Name: (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• SMILES: CC(C)[C@@H]1CC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C37H45N5O4/c1-23(2)28-22-33(43)37(4,5)18-17-26-13-14-27-15-16-29(39-31(27)20-26)24(3)38-35(45)30-12-9-19-42(41-30)36(46)32(40-34(28)44)21-25-10-7-6-8-11-25/h6-8,10-11,13-18,20,23-24,28,30,32,41H,9,12,19,21-22H2,1-5H3,(H,38,45)(H,40,44)/b18-17+/t24-,28+,30+,32+/m1/s1
• InChIKey: YBTHWITYKNWQAZ-VCGGZGMASA-N
• XLogP: 4.92
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 149327969) is (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1CC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The InChIKey is YBTHWITYKNWQAZ-VCGGZGMASA-N. The full InChI is InChI=1S/C37H45N5O4/c1-23(2)28-22-33(43)37(4,5)18-17-26-13-14-27-15-16-29(39-31(27)20-26)24(3)38-35(45)30-12-9-19-42(41-30)36(46)32(40-34(28)44)21-25-10-7-6-8-11-25/h6-8,10-11,13-18,20,23-24,28,30,32,41H,9,12,19,21-22H2,1-5H3,(H,38,45)(H,40,44)/b18-17+/t24-,28+,30+,32+/m1/s1.

What are the key properties of (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

(2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 623.80 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 149327969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).