(3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione

C32H40N2O6 — CID 6607958

About (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione

(3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 6607958) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

• Compound Name: (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione
• PubChem CID: 6607958
• Molecular Formula: C32H40N2O6
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.29
• IUPAC Name: (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione
• SMILES: O=C1N[C@@H](COCc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C32H40N2O6/c35-20-29-16-9-17-34(29)30(36)19-26-14-7-8-15-27(18-24-10-3-1-4-11-24)32(38)40-23-28(33-31(26)37)22-39-21-25-12-5-2-6-13-25/h1-8,10-13,26-29,35H,9,14-23H2,(H,33,37)/t26-,27-,28+,29+/m1/s1
• InChIKey: OEXSYWBUGUPEHQ-GKQHHHCTSA-N
• XLogP: 3.43
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The IUPAC name of (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 6607958) is (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione.

What is the SMILES notation for (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The canonical SMILES for (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione is O=C1N[C@@H](COCc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO.

What is the InChIKey of (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The InChIKey is OEXSYWBUGUPEHQ-GKQHHHCTSA-N. The full InChI is InChI=1S/C32H40N2O6/c35-20-29-16-9-17-34(29)30(36)19-26-14-7-8-15-27(18-24-10-3-1-4-11-24)32(38)40-23-28(33-31(26)37)22-39-21-25-12-5-2-6-13-25/h1-8,10-13,26-29,35H,9,14-23H2,(H,33,37)/t26-,27-,28+,29+/m1/s1.

What are the key properties of (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione?

(3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 548.68 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 6607958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).