(19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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

C37H52ClN3O6S — CID 142532739

About (19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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 142532739) has the molecular formula C37H52ClN3O6S and a molecular weight of 702.36 g/mol. Its IUPAC name is (19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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: 142532739
• Molecular Formula: C37H52ClN3O6S
• Molecular Weight: 702.36 g/mol
• Exact Mass: 701.33
• IUPAC Name: (19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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]1CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2[C@H](C2OCC(N(C)C)CO2)CC[C@@H]1C
• InChI: InChI=1S/C37H52ClN3O6S/c1-24-8-13-33(37-46-21-31(22-47-37)40(3)4)32-14-10-28(32)19-41-16-6-5-7-26-17-30(38)12-9-29(26)20-45-35-15-11-27(18-34(35)41)36(42)39-48(43,44)23-25(24)2/h9,11-12,15,17-18,24-25,28,31-33,37H,5-8,10,13-14,16,19-23H2,1-4H3,(H,39,42)/t24-,25+,28-,31?,32+,33+,37?/m0/s1
• InChIKey: DWKWRDZSKDZRAB-JZGGCTQVSA-N
• XLogP: 6.13
• 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	702.36
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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 142532739) is (19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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]1CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2[C@H](C2OCC(N(C)C)CO2)CC[C@@H]1C.

What is the InChIKey of (19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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 DWKWRDZSKDZRAB-JZGGCTQVSA-N. The full InChI is InChI=1S/C37H52ClN3O6S/c1-24-8-13-33(37-46-21-31(22-47-37)40(3)4)32-14-10-28(32)19-41-16-6-5-7-26-17-30(38)12-9-29(26)20-45-35-15-11-27(18-34(35)41)36(42)39-48(43,44)23-25(24)2/h9,11-12,15,17-18,24-25,28,31-33,37H,5-8,10,13-14,16,19-23H2,1-4H3,(H,39,42)/t24-,25+,28-,31?,32+,33+,37?/m0/s1.

What are the key properties of (19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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 702.36 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-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 142532739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).