[(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium

C40H49ClN5O6S+ — CID 163448527

About [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium

[(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium (PubChem CID 163448527) has the molecular formula C40H49ClN5O6S+ and a molecular weight of 763.38 g/mol. Its IUPAC name is [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium.

Molecular Properties

• Compound Name: [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium
• PubChem CID: 163448527
• Molecular Formula: C40H49ClN5O6S+
• Molecular Weight: 763.38 g/mol
• Exact Mass: 762.31
• IUPAC Name: [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium
• SMILES: CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)N2CC(Oc3ccccn3)C2)=NC(=O)c2ccc3c(c2)N(Cc2ccc([ClH+])cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C40H48ClN5O6S/c1-27-8-7-10-36(50-2)34-16-13-31(34)23-45-22-30-12-15-32(41)20-28(30)9-4-6-19-51-37-17-14-29(21-35(37)45)39(47)43-53(49,26-27)44-40(48)46-24-33(25-46)52-38-11-3-5-18-42-38/h3,5,7,10-12,14-15,17-18,20-21,27,31,33-34,36,41H,4,6,8-9,13,16,19,22-26H2,1-2H3/p+1/b10-7+/t27-,31-,34+,36-,53?/m0/s1
• InChIKey: BEOWPMHXEBHEET-CXNHIVRDSA-O
• XLogP: 6.13
• TPSA: 122.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.38
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium?

The IUPAC name of [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium (CID 163448527) is [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium.

What is the SMILES notation for [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium?

The canonical SMILES for [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium is CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)N2CC(Oc3ccccn3)C2)=NC(=O)c2ccc3c(c2)N(Cc2ccc([ClH+])cc2CCCCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium?

The InChIKey is BEOWPMHXEBHEET-CXNHIVRDSA-O. The full InChI is InChI=1S/C40H48ClN5O6S/c1-27-8-7-10-36(50-2)34-16-13-31(34)23-45-22-30-12-15-32(41)20-28(30)9-4-6-19-51-37-17-14-29(21-35(37)45)39(47)43-53(49,26-27)44-40(48)46-24-33(25-46)52-38-11-3-5-18-42-38/h3,5,7,10-12,14-15,17-18,20-21,27,31,33-34,36,41H,4,6,8-9,13,16,19,22-26H2,1-2H3/p+1/b10-7+/t27-,31-,34+,36-,53?/m0/s1.

What are the key properties of [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium?

[(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium has a molecular weight of 763.38 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(22S,24E,26S,27R,30R)-26-methoxy-22-methyl-18,20-dioxo-20-[(3-pyridin-2-yloxyazetidine-1-carbonyl)amino]-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-6-yl]chloranium is sourced from PubChem (CID 163448527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).