9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

C32H39N3O8 — CID 6608900

About 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 6608900) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• PubChem CID: 6608900
• Molecular Formula: C32H39N3O8
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.27
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• SMILES: O=C(C[C@H]1CC=CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCCNC1=O)NCCOCCO
• InChI: InChI=1S/C32H39N3O8/c36-16-19-41-17-14-33-29(37)20-22-8-2-1-3-13-28(31(39)42-18-15-34-30(22)38)35-32(40)43-21-27-25-11-6-4-9-23(25)24-10-5-7-12-26(24)27/h1-2,4-7,9-12,22,27-28,36H,3,8,13-21H2,(H,33,37)(H,34,38)(H,35,40)/t22-,28+/m1/s1
• InChIKey: FNOCUJANDKWCHA-DFHRPNOPSA-N
• XLogP: 2.42
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 6608900) is 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is O=C(C[C@H]1CC=CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCCNC1=O)NCCOCCO.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The InChIKey is FNOCUJANDKWCHA-DFHRPNOPSA-N. The full InChI is InChI=1S/C32H39N3O8/c36-16-19-41-17-14-33-29(37)20-22-8-2-1-3-13-28(31(39)42-18-15-34-30(22)38)35-32(40)43-21-27-25-11-6-4-9-23(25)24-10-5-7-12-26(24)27/h1-2,4-7,9-12,22,27-28,36H,3,8,13-21H2,(H,33,37)(H,34,38)(H,35,40)/t22-,28+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 593.68 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 6608900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).