(19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one

C37H50ClN3O6S — CID 142532628

About (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one

(19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one (PubChem CID 142532628) has the molecular formula C37H50ClN3O6S and a molecular weight of 700.34 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one
• PubChem CID: 142532628
• Molecular Formula: C37H50ClN3O6S
• Molecular Weight: 700.34 g/mol
• Exact Mass: 699.31
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one
• SMILES: C[C@@H]1[C@@H](C)C/C=C\[C@H](C2OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C37H50ClN3O6S/c1-24-8-7-10-33(37-46-22-31(23-47-37)40(3)4)32-15-12-28(32)20-41-17-6-5-9-26-18-30(38)14-11-29(26)21-45-35-16-13-27(19-34(35)41)36(42)39-48(43,44)25(24)2/h7,10-11,13-14,16,18-19,24-25,28,31-33,37H,5-6,8-9,12,15,17,20-23H2,1-4H3,(H,39,42)/b10-7-/t24-,25+,28-,31?,32+,33-,37?/m0/s1
• InChIKey: KPHBWNNAIKJYRD-LXFNACGWSA-N
• XLogP: 6.05
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.34
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one?

The IUPAC name of (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one (CID 142532628) is (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one.

What is the SMILES notation for (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one?

The canonical SMILES for (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one is C[C@@H]1[C@@H](C)C/C=C\[C@H](C2OCC(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,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one?

The InChIKey is KPHBWNNAIKJYRD-LXFNACGWSA-N. The full InChI is InChI=1S/C37H50ClN3O6S/c1-24-8-7-10-33(37-46-22-31(23-47-37)40(3)4)32-15-12-28(32)20-41-17-6-5-9-26-18-30(38)14-11-29(26)21-45-35-16-13-27(19-34(35)41)36(42)39-48(43,44)25(24)2/h7,10-11,13-14,16,18-19,24-25,28,31-33,37H,5-6,8-9,12,15,17,20-23H2,1-4H3,(H,39,42)/b10-7-/t24-,25+,28-,31?,32+,33-,37?/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one?

(19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one has a molecular weight of 700.34 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-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),8,10,24-heptaen-31-one is sourced from PubChem (CID 142532628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).