(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one

C35H45ClN4O5S — CID 142443930

About (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one

(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one (PubChem CID 142443930) has the molecular formula C35H45ClN4O5S and a molecular weight of 669.29 g/mol. Its IUPAC name is (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one
• PubChem CID: 142443930
• Molecular Formula: C35H45ClN4O5S
• Molecular Weight: 669.29 g/mol
• Exact Mass: 668.28
• IUPAC Name: (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one
• SMILES: C[C@@H]1[C@@H](C)CCC[C@](O)(Cn2ccnc2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H45ClN4O5S/c1-24-6-5-14-35(42,22-39-17-15-37-23-39)31-12-9-28(31)20-40-16-4-3-7-26-18-30(36)11-8-29(26)21-45-33-13-10-27(19-32(33)40)34(41)38-46(43,44)25(24)2/h8,10-11,13,15,17-19,23-25,28,31,42H,3-7,9,12,14,16,20-22H2,1-2H3,(H,38,41)/t24-,25+,28-,31+,35-/m0/s1
• InChIKey: DATQRRGKLKLICD-XMDFOHFPSA-N
• XLogP: 5.98
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.29
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one?

The IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one (CID 142443930) is (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one.

What is the SMILES notation for (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one?

The canonical SMILES for (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one is C[C@@H]1[C@@H](C)CCC[C@](O)(Cn2ccnc2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one?

The InChIKey is DATQRRGKLKLICD-XMDFOHFPSA-N. The full InChI is InChI=1S/C35H45ClN4O5S/c1-24-6-5-14-35(42,22-39-17-15-37-23-39)31-12-9-28(31)20-40-16-4-3-7-26-18-30(36)11-8-29(26)21-45-33-13-10-27(19-32(33)40)34(41)38-46(43,44)25(24)2/h8,10-11,13,15,17-19,23-25,28,31,42H,3-7,9,12,14,16,20-22H2,1-2H3,(H,38,41)/t24-,25+,28-,31+,35-/m0/s1.

What are the key properties of (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one?

(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one has a molecular weight of 669.29 g/mol, XLogP of 5.98, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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-hexaen-31-one is sourced from PubChem (CID 142443930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).