(19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one

C29H36ClN3O6S2 — CID 146595864

About (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one

(19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one (PubChem CID 146595864) has the molecular formula C29H36ClN3O6S2 and a molecular weight of 622.21 g/mol. Its IUPAC name is (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one.

Molecular Properties

• Compound Name: (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one
• PubChem CID: 146595864
• Molecular Formula: C29H36ClN3O6S2
• Molecular Weight: 622.21 g/mol
• Exact Mass: 621.17
• IUPAC Name: (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one
• SMILES: C[C@@H]1/C=C\CN(C)S(=O)(=O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)NC1=O
• InChI: InChI=1S/C29H36ClN3O6S2/c1-20-6-5-14-32(2)41(37,38)28-13-9-22(28)18-33-15-4-3-7-21-16-24(30)10-8-23(21)19-39-27-12-11-25(17-26(27)33)40(35,36)31-29(20)34/h5-6,8,10-12,16-17,20,22,28H,3-4,7,9,13-15,18-19H2,1-2H3,(H,31,34)/b6-5-/t20-,22+,28-/m1/s1
• InChIKey: ALIOEYBDKQYNJJ-GITHPAKXSA-N
• XLogP: 4.11
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.21
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one?

The IUPAC name of (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one (CID 146595864) is (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one.

What is the SMILES notation for (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one?

The canonical SMILES for (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one is C[C@@H]1/C=C\CN(C)S(=O)(=O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)NC1=O.

What is the InChIKey of (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one?

The InChIKey is ALIOEYBDKQYNJJ-GITHPAKXSA-N. The full InChI is InChI=1S/C29H36ClN3O6S2/c1-20-6-5-14-32(2)41(37,38)28-13-9-22(28)18-33-15-4-3-7-21-16-24(30)10-8-23(21)19-39-27-12-11-25(17-26(27)33)40(35,36)31-29(20)34/h5-6,8,10-12,16-17,20,22,28H,3-4,7,9,13-15,18-19H2,1-2H3,(H,31,34)/b6-5-/t20-,22+,28-/m1/s1.

What are the key properties of (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one?

(19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one has a molecular weight of 622.21 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one is sourced from PubChem (CID 146595864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).