(19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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

C38H54ClN3O7S — CID 142532727

About (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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 142532727) has the molecular formula C38H54ClN3O7S and a molecular weight of 732.38 g/mol. Its IUPAC name is (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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: 142532727
• Molecular Formula: C38H54ClN3O7S
• Molecular Weight: 732.38 g/mol
• Exact Mass: 731.34
• IUPAC Name: (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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@H](C2OCC(CO)(N(C)C)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C38H54ClN3O7S/c1-25-8-7-10-33(37-48-23-38(22-43,24-49-37)41(3)4)32-15-12-29(32)20-42-17-6-5-9-27-18-31(39)14-11-30(27)21-47-35-16-13-28(19-34(35)42)36(44)40-50(45,46)26(25)2/h11,13-14,16,18-19,25-26,29,32-33,37,43H,5-10,12,15,17,20-24H2,1-4H3,(H,40,44)/t25-,26+,29-,32+,33-,37?,38?/m0/s1
• InChIKey: HTRMVWSQGPHFEU-LRHIYNQPSA-N
• XLogP: 5.64
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.38
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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 142532727) is (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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@H](C2OCC(CO)(N(C)C)CO2)[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-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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 HTRMVWSQGPHFEU-LRHIYNQPSA-N. The full InChI is InChI=1S/C38H54ClN3O7S/c1-25-8-7-10-33(37-48-23-38(22-43,24-49-37)41(3)4)32-15-12-29(32)20-42-17-6-5-9-27-18-31(39)14-11-30(27)21-47-35-16-13-28(19-34(35)42)36(44)40-50(45,46)26(25)2/h11,13-14,16,18-19,25-26,29,32-33,37,43H,5-10,12,15,17,20-24H2,1-4H3,(H,40,44)/t25-,26+,29-,32+,33-,37?,38?/m0/s1.

What are the key properties of (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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 732.38 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-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 142532727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).