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

C36H50ClN3O6S — CID 163676265

About (19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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 163676265) has the molecular formula C36H50ClN3O6S and a molecular weight of 688.33 g/mol. Its IUPAC name is (19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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: 163676265
• Molecular Formula: C36H50ClN3O6S
• Molecular Weight: 688.33 g/mol
• Exact Mass: 687.31
• IUPAC Name: (19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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]1CCC[C@@H](C2OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)C1
• InChI: InChI=1S/C36H50ClN3O6S/c1-24-7-6-9-32(36-45-21-30(22-46-36)39(2)3)31-14-11-27(31)19-40-16-5-4-8-25-17-29(37)13-10-28(25)20-44-34-15-12-26(18-33(34)40)35(41)38-47(42,43)23-24/h10,12-13,15,17-18,24,27,30-32,36H,4-9,11,14,16,19-23H2,1-3H3,(H,38,41)/t24-,27-,30?,31+,32+,36?/m0/s1
• InChIKey: JGYSHULNNMMLKJ-CNLYLIOFSA-N
• XLogP: 5.89
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.33
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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 163676265) is (19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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]1CCC[C@@H](C2OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)C1.

What is the InChIKey of (19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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 JGYSHULNNMMLKJ-CNLYLIOFSA-N. The full InChI is InChI=1S/C36H50ClN3O6S/c1-24-7-6-9-32(36-45-21-30(22-46-36)39(2)3)31-14-11-27(31)19-40-16-5-4-8-25-17-29(37)13-10-28(25)20-44-34-15-12-26(18-33(34)40)35(41)38-47(42,43)23-24/h10,12-13,15,17-18,24,27,30-32,36H,4-9,11,14,16,19-23H2,1-3H3,(H,38,41)/t24-,27-,30?,31+,32+,36?/m0/s1.

What are the key properties of (19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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 688.33 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-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 163676265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).