(19R,22R,23S,24E,27S,28R)-10-chloro-23-(1,3-dithian-2-yl)-23-methoxy-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

C36H47ClN2O5S3 — CID 138668486

About (19R,22R,23S,24E,27S,28R)-10-chloro-23-(1,3-dithian-2-yl)-23-methoxy-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-(1,3-dithian-2-yl)-23-methoxy-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 138668486) has the molecular formula C36H47ClN2O5S3 and a molecular weight of 719.44 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-10-chloro-23-(1,3-dithian-2-yl)-23-methoxy-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-(1,3-dithian-2-yl)-23-methoxy-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: 138668486
• Molecular Formula: C36H47ClN2O5S3
• Molecular Weight: 719.44 g/mol
• Exact Mass: 718.23
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-(1,3-dithian-2-yl)-23-methoxy-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: CO[C@@]1(C2SCCCS2)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C36H47ClN2O5S3/c1-24-8-6-16-36(43-3,35-45-18-7-19-46-35)31-14-11-28(31)22-39-17-5-4-9-26-20-30(37)13-10-29(26)23-44-33-15-12-27(21-32(33)39)34(40)38-47(41,42)25(24)2/h6,10,12-13,15-16,20-21,24-25,28,31,35H,4-5,7-9,11,14,17-19,22-23H2,1-3H3,(H,38,40)/b16-6-/t24-,25+,28-,31+,36-/m0/s1
• InChIKey: HHOBRODHUHITLN-QJJXIHIZSA-N
• XLogP: 7.71
• TPSA: 84.94 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	719.44
LogP ≤ 5	7.71
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-(1,3-dithian-2-yl)-23-methoxy-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-(1,3-dithian-2-yl)-23-methoxy-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 138668486) is (19R,22R,23S,24E,27S,28R)-10-chloro-23-(1,3-dithian-2-yl)-23-methoxy-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-(1,3-dithian-2-yl)-23-methoxy-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-(1,3-dithian-2-yl)-23-methoxy-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 CO[C@@]1(C2SCCCS2)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (19R,22R,23S,24E,27S,28R)-10-chloro-23-(1,3-dithian-2-yl)-23-methoxy-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 HHOBRODHUHITLN-QJJXIHIZSA-N. The full InChI is InChI=1S/C36H47ClN2O5S3/c1-24-8-6-16-36(43-3,35-45-18-7-19-46-35)31-14-11-28(31)22-39-17-5-4-9-26-20-30(37)13-10-29(26)23-44-33-15-12-27(21-32(33)39)34(40)38-47(41,42)25(24)2/h6,10,12-13,15-16,20-21,24-25,28,31,35H,4-5,7-9,11,14,17-19,22-23H2,1-3H3,(H,38,40)/b16-6-/t24-,25+,28-,31+,36-/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-10-chloro-23-(1,3-dithian-2-yl)-23-methoxy-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-(1,3-dithian-2-yl)-23-methoxy-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 719.44 g/mol, XLogP of 7.71, 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-(1,3-dithian-2-yl)-23-methoxy-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 138668486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).