[(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate

C29H29ClN4O5 — CID 69035146

About [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate

[(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate (PubChem CID 69035146) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate.

Molecular Properties

• Compound Name: [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
• PubChem CID: 69035146
• Molecular Formula: C29H29ClN4O5
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.18
• IUPAC Name: [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
• SMILES: CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCC(C)C)C(CCl)=N3
• InChI: InChI=1S/C29H29ClN4O5/c1-5-29(39-16(4)35)19-11-22-25-17(13-34(22)27(36)18(19)14-38-28(29)37)26-24-20(7-6-8-21(24)32-25)31-23(12-30)33(26)10-9-15(2)3/h6-8,11,15H,5,9-10,12-14H2,1-4H3/t29-/m0/s1
• InChIKey: BEUIGSUBQGNORD-LJAQVGFWSA-N
• XLogP: 4.79
• TPSA: 103.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?

The IUPAC name of [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate (CID 69035146) is [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate.

What is the SMILES notation for [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?

The canonical SMILES for [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate is CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCC(C)C)C(CCl)=N3.

What is the InChIKey of [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?

The InChIKey is BEUIGSUBQGNORD-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-5-29(39-16(4)35)19-11-22-25-17(13-34(22)27(36)18(19)14-38-28(29)37)26-24-20(7-6-8-21(24)32-25)31-23(12-30)33(26)10-9-15(2)3/h6-8,11,15H,5,9-10,12-14H2,1-4H3/t29-/m0/s1.

What are the key properties of [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?

[(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate has a molecular weight of 549.03 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate is sourced from PubChem (CID 69035146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).