[(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium

C41H55ClN5O7S+ — CID 153364327

About [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium

[(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium (PubChem CID 153364327) has the molecular formula C41H55ClN5O7S+ and a molecular weight of 797.44 g/mol. Its IUPAC name is [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium.

Molecular Properties

• Compound Name: [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium
• PubChem CID: 153364327
• Molecular Formula: C41H55ClN5O7S+
• Molecular Weight: 797.44 g/mol
• Exact Mass: 796.35
• IUPAC Name: [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium
• SMILES: CO[C@H]1/C=C/CCCS(=O)(/C=[NH+]/C(=O)COC2CCN(C(=O)N(C)C)CC2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C41H54ClN5O7S/c1-45(2)41(50)46-19-17-34(18-20-46)54-27-39(48)43-28-55(51)22-8-4-5-10-37(52-3)35-15-12-32(35)26-47-25-31-11-14-33(42)23-29(31)9-6-7-21-53-38-16-13-30(24-36(38)47)40(49)44-55/h5,10-11,13-14,16,23-24,28,32,34-35,37H,4,6-9,12,15,17-22,25-27H2,1-3H3/p+1/b10-5+,43-28+/t32-,35+,37-,55?/m0/s1
• InChIKey: BAERNYVHDRQEBZ-SRVHVNCASA-O
• XLogP: 4.86
• TPSA: 132.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.44
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium?

The IUPAC name of [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium (CID 153364327) is [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium.

What is the SMILES notation for [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium?

The canonical SMILES for [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium is CO[C@H]1/C=C/CCCS(=O)(/C=[NH+]/C(=O)COC2CCN(C(=O)N(C)C)CC2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium?

The InChIKey is BAERNYVHDRQEBZ-SRVHVNCASA-O. The full InChI is InChI=1S/C41H54ClN5O7S/c1-45(2)41(50)46-19-17-34(18-20-46)54-27-39(48)43-28-55(51)22-8-4-5-10-37(52-3)35-15-12-32(35)26-47-25-31-11-14-33(42)23-29(31)9-6-7-21-53-38-16-13-30(24-36(38)47)40(49)44-55/h5,10-11,13-14,16,23-24,28,32,34-35,37H,4,6-9,12,15,17-22,25-27H2,1-3H3/p+1/b10-5+,43-28+/t32-,35+,37-,55?/m0/s1.

What are the key properties of [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium?

[(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium has a molecular weight of 797.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]methylidene-[2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxyacetyl]azanium is sourced from PubChem (CID 153364327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).