(19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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

C35H48ClN3O6S — CID 166673795

About (19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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 166673795) has the molecular formula C35H48ClN3O6S and a molecular weight of 674.30 g/mol. Its IUPAC name is (19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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: 166673795
• Molecular Formula: C35H48ClN3O6S
• Molecular Weight: 674.30 g/mol
• Exact Mass: 673.30
• IUPAC Name: (19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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)C[C@H](N2CCOCC2)C[C@@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H48ClN3O6S/c1-23-17-30(38-13-15-44-16-14-38)20-33(40)31-10-7-27(31)21-39-12-4-3-5-25-18-29(36)9-6-28(25)22-45-34-11-8-26(19-32(34)39)35(41)37-46(42,43)24(23)2/h6,8-9,11,18-19,23-24,27,30-31,33,40H,3-5,7,10,12-17,20-22H2,1-2H3,(H,37,41)/t23-,24+,27-,30-,31+,33+/m0/s1
• InChIKey: SHBUXCRTJDEVHY-RKHBOEOKSA-N
• XLogP: 5.03
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.30
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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 166673795) is (19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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)C[C@H](N2CCOCC2)C[C@@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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 SHBUXCRTJDEVHY-RKHBOEOKSA-N. The full InChI is InChI=1S/C35H48ClN3O6S/c1-23-17-30(38-13-15-44-16-14-38)20-33(40)31-10-7-27(31)21-39-12-4-3-5-25-18-29(36)9-6-28(25)22-45-34-11-8-26(19-32(34)39)35(41)37-46(42,43)24(23)2/h6,8-9,11,18-19,23-24,27,30-31,33,40H,3-5,7,10,12-17,20-22H2,1-2H3,(H,37,41)/t23-,24+,27-,30-,31+,33+/m0/s1.

What are the key properties of (19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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 674.30 g/mol, XLogP of 5.03, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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 166673795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).