2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide

C33H44ClN3O7S2 — CID 166674077

About 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide

2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide (PubChem CID 166674077) has the molecular formula C33H44ClN3O7S2 and a molecular weight of 694.32 g/mol. Its IUPAC name is 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide
• PubChem CID: 166674077
• Molecular Formula: C33H44ClN3O7S2
• Molecular Weight: 694.32 g/mol
• Exact Mass: 693.23
• IUPAC Name: 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide
• SMILES: C[C@@H]1[C@@H](C)C/C=C\C(OCCS(N)(=O)=O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C33H44ClN3O7S2/c1-22-6-5-8-31(43-16-17-45(35,39)40)29-13-10-26(29)20-37-15-4-3-7-24-18-28(34)12-9-27(24)21-44-32-14-11-25(19-30(32)37)33(38)36-46(41,42)23(22)2/h5,8-9,11-12,14,18-19,22-23,26,29,31H,3-4,6-7,10,13,15-17,20-21H2,1-2H3,(H,36,38)(H2,35,39,40)/b8-5-/t22-,23+,26-,29+,31?/m0/s1
• InChIKey: GUXOYNMLBAJVMH-AEACUWLISA-N
• XLogP: 4.81
• TPSA: 145.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.32
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
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 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide?

The IUPAC name of 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide (CID 166674077) is 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide.

What is the SMILES notation for 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide?

The canonical SMILES for 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide is C[C@@H]1[C@@H](C)C/C=C\C(OCCS(N)(=O)=O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide?

The InChIKey is GUXOYNMLBAJVMH-AEACUWLISA-N. The full InChI is InChI=1S/C33H44ClN3O7S2/c1-22-6-5-8-31(43-16-17-45(35,39)40)29-13-10-26(29)20-37-15-4-3-7-24-18-28(34)12-9-27(24)21-44-32-14-11-25(19-30(32)37)33(38)36-46(41,42)23(22)2/h5,8-9,11-12,14,18-19,22-23,26,29,31H,3-4,6-7,10,13,15-17,20-21H2,1-2H3,(H,36,38)(H2,35,39,40)/b8-5-/t22-,23+,26-,29+,31?/m0/s1.

What are the key properties of 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide?

2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide has a molecular weight of 694.32 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(19R,22R,24E,27S,28R)-10-chloro-27,28-dimethyl-29,29,31-trioxo-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-23-yl]oxy]ethanesulfonamide is sourced from PubChem (CID 166674077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).