(6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione

C26H38N4O7 — CID 131934619

About (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione

(6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione (PubChem CID 131934619) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione.

Molecular Properties

• Compound Name: (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
• PubChem CID: 131934619
• Molecular Formula: C26H38N4O7
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.27
• IUPAC Name: (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
• SMILES: COc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)[C@H]1CCCO1)CCCNC2=O
• InChI: InChI=1S/C26H38N4O7/c1-18-25(33)29(2)12-4-5-13-30(26(34)21-8-6-15-36-21)14-7-11-27-24(32)19-9-10-20(22(16-19)35-3)37-17-23(31)28-18/h9-10,16,18,21H,4-8,11-15,17H2,1-3H3,(H,27,32)(H,28,31)/t18-,21+/m0/s1
• InChIKey: RXGMGNFTBLJWLC-GHTZIAJQSA-N
• XLogP: 0.96
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?

The IUPAC name of (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione (CID 131934619) is (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione.

What is the SMILES notation for (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?

The canonical SMILES for (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione is COc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)[C@H]1CCCO1)CCCNC2=O.

What is the InChIKey of (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?

The InChIKey is RXGMGNFTBLJWLC-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H38N4O7/c1-18-25(33)29(2)12-4-5-13-30(26(34)21-8-6-15-36-21)14-7-11-27-24(32)19-9-10-20(22(16-19)35-3)37-17-23(31)28-18/h9-10,16,18,21H,4-8,11-15,17H2,1-3H3,(H,27,32)(H,28,31)/t18-,21+/m0/s1.

What are the key properties of (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?

(6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione has a molecular weight of 518.61 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione is sourced from PubChem (CID 131934619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).