(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one

C36H45ClN4O5S — CID 148577077

About (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one

(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one (PubChem CID 148577077) has the molecular formula C36H45ClN4O5S and a molecular weight of 681.30 g/mol. Its IUPAC name is (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one
• PubChem CID: 148577077
• Molecular Formula: C36H45ClN4O5S
• Molecular Weight: 681.30 g/mol
• Exact Mass: 680.28
• IUPAC Name: (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one
• SMILES: C[C@@H]1[C@@H](C)CCC[C@](O)(Cc2ccncn2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H45ClN4O5S/c1-24-6-5-15-36(43,20-31-14-16-38-23-39-31)32-12-9-28(32)21-41-17-4-3-7-26-18-30(37)11-8-29(26)22-46-34-13-10-27(19-33(34)41)35(42)40-47(44,45)25(24)2/h8,10-11,13-14,16,18-19,23-25,28,32,43H,3-7,9,12,15,17,20-22H2,1-2H3,(H,40,42)/t24-,25+,28-,32+,36-/m0/s1
• InChIKey: MXZXFSYFLHWPNH-AKVRJGJISA-N
• XLogP: 6.12
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.30
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one?

The IUPAC name of (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one (CID 148577077) is (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one.

What is the SMILES notation for (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one?

The canonical SMILES for (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one is C[C@@H]1[C@@H](C)CCC[C@](O)(Cc2ccncn2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one?

The InChIKey is MXZXFSYFLHWPNH-AKVRJGJISA-N. The full InChI is InChI=1S/C36H45ClN4O5S/c1-24-6-5-15-36(43,20-31-14-16-38-23-39-31)32-12-9-28(32)21-41-17-4-3-7-26-18-30(37)11-8-29(26)22-46-34-13-10-27(19-33(34)41)35(42)40-47(44,45)25(24)2/h8,10-11,13-14,16,18-19,23-25,28,32,43H,3-7,9,12,15,17,20-22H2,1-2H3,(H,40,42)/t24-,25+,28-,32+,36-/m0/s1.

What are the key properties of (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one?

(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one has a molecular weight of 681.30 g/mol, XLogP of 6.12, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(pyrimidin-4-ylmethyl)-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-hexaen-31-one is sourced from PubChem (CID 148577077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).