(2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

C27H35N7O5 — CID 131924635

About (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

(2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (PubChem CID 131924635) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

Molecular Properties

• Compound Name: (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
• PubChem CID: 131924635
• Molecular Formula: C27H35N7O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)[C@@H]2CCCO2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C27H35N7O5/c1-16(2)23-26(37)29-20(11-17-7-4-3-5-8-17)24(35)28-13-18-14-34(32-31-18)19-12-21(25(36)30-23)33(15-19)27(38)22-9-6-10-39-22/h3-5,7-8,14,16,19-23H,6,9-13,15H2,1-2H3,(H,28,35)(H,29,37)(H,30,36)/t19-,20+,21-,22-,23-/m0/s1
• InChIKey: OCMJTJSGTZCCCQ-SPHOGXRMSA-N
• XLogP: 0.10
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (CID 131924635) is (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

What is the SMILES notation for (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The canonical SMILES for (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)[C@@H]2CCCO2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The InChIKey is OCMJTJSGTZCCCQ-SPHOGXRMSA-N. The full InChI is InChI=1S/C27H35N7O5/c1-16(2)23-26(37)29-20(11-17-7-4-3-5-8-17)24(35)28-13-18-14-34(32-31-18)19-12-21(25(36)30-23)33(15-19)27(38)22-9-6-10-39-22/h3-5,7-8,14,16,19-23H,6,9-13,15H2,1-2H3,(H,28,35)(H,29,37)(H,30,36)/t19-,20+,21-,22-,23-/m0/s1.

What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

(2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione has a molecular weight of 537.62 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is sourced from PubChem (CID 131924635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).