[(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium

C34H46ClN2O6S+ — CID 147256997

About [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium

[(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium (PubChem CID 147256997) has the molecular formula C34H46ClN2O6S+ and a molecular weight of 646.27 g/mol. Its IUPAC name is [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium.

Molecular Properties

• Compound Name: [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium
• PubChem CID: 147256997
• Molecular Formula: C34H46ClN2O6S+
• Molecular Weight: 646.27 g/mol
• Exact Mass: 645.28
• IUPAC Name: [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium
• SMILES: [H][O+]=S1(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2[C@@H](OCCOC)/C=C\C[C@H](C)[C@H]1C
• InChI: InChI=1S/C34H45ClN2O6S/c1-23-7-6-9-32(42-18-17-41-3)30-14-11-27(30)21-37-16-5-4-8-25-19-29(35)13-10-28(25)22-43-33-15-12-26(20-31(33)37)34(38)36-44(39,40)24(23)2/h6,9-10,12-13,15,19-20,23-24,27,30,32H,4-5,7-8,11,14,16-18,21-22H2,1-3H3,(H,36,38,39,40)/p+1/b9-6-/t23-,24+,27-,30+,32-/m0/s1
• InChIKey: CNUWEFPNAWKZLZ-QISHHEHTSA-O
• XLogP: 6.32
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.27
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium?

The IUPAC name of [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium (CID 147256997) is [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium.

What is the SMILES notation for [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium?

The canonical SMILES for [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium is [H][O+]=S1(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2[C@@H](OCCOC)/C=C\C[C@H](C)[C@H]1C.

What is the InChIKey of [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium?

The InChIKey is CNUWEFPNAWKZLZ-QISHHEHTSA-O. The full InChI is InChI=1S/C34H45ClN2O6S/c1-23-7-6-9-32(42-18-17-41-3)30-14-11-27(30)21-37-16-5-4-8-25-19-29(35)13-10-28(25)22-43-33-15-12-26(20-31(33)37)34(38)36-44(39,40)24(23)2/h6,9-10,12-13,15,19-20,23-24,27,30,32H,4-5,7-8,11,14,16-18,21-22H2,1-3H3,(H,36,38,39,40)/p+1/b9-6-/t23-,24+,27-,30+,32-/m0/s1.

What are the key properties of [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium?

[(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium has a molecular weight of 646.27 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(19R,22R,23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27,28-dimethyl-29,31-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-29-ylidene]oxidanium is sourced from PubChem (CID 147256997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).