(19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one

C35H46ClN3O4S — CID 174035185

About (19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one

(19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one (PubChem CID 174035185) has the molecular formula C35H46ClN3O4S and a molecular weight of 640.29 g/mol. Its IUPAC name is (19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one.

Molecular Properties

• Compound Name: (19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one
• PubChem CID: 174035185
• Molecular Formula: C35H46ClN3O4S
• Molecular Weight: 640.29 g/mol
• Exact Mass: 639.29
• IUPAC Name: (19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one
• SMILES: C[C@@H]1[C@@H](C)C/C=C\C(=C/CN(C)C)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H46ClN3O4S/c1-24-8-7-10-26(17-19-38(3)4)32-15-12-29(32)22-39-18-6-5-9-27-20-31(36)14-11-30(27)23-43-34-16-13-28(21-33(34)39)35(40)37-44(41,42)25(24)2/h7,10-11,13-14,16-17,20-21,24-25,29,32H,5-6,8-9,12,15,18-19,22-23H2,1-4H3,(H,37,40)/b10-7-,26-17+/t24-,25+,29-,32-/m0/s1
• InChIKey: NPQHZHFOUHSVCC-FQYSRUMKSA-N
• XLogP: 6.62
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.29
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one?

The IUPAC name of (19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one (CID 174035185) is (19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one.

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

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

What is the InChIKey of (19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one?

The InChIKey is NPQHZHFOUHSVCC-FQYSRUMKSA-N. The full InChI is InChI=1S/C35H46ClN3O4S/c1-24-8-7-10-26(17-19-38(3)4)32-15-12-29(32)22-39-18-6-5-9-27-20-31(36)14-11-30(27)23-43-34-16-13-28(21-33(34)39)35(40)37-44(41,42)25(24)2/h7,10-11,13-14,16-17,20-21,24-25,29,32H,5-6,8-9,12,15,18-19,22-23H2,1-4H3,(H,37,40)/b10-7-,26-17+/t24-,25+,29-,32-/m0/s1.

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

(19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one has a molecular weight of 640.29 g/mol, XLogP of 6.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23E,24E,27S,28R)-10-chloro-23-[2-(dimethylamino)ethylidene]-27,28-dimethyl-29,29-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-31-one is sourced from PubChem (CID 174035185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).