(19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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

C38H50ClN3O6S — CID 142443749

About (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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 142443749) has the molecular formula C38H50ClN3O6S and a molecular weight of 712.35 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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: 142443749
• Molecular Formula: C38H50ClN3O6S
• Molecular Weight: 712.35 g/mol
• Exact Mass: 711.31
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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(CN2CC3(COC3)C2)/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/C38H50ClN3O6S/c1-26-7-6-15-38(46-3,23-41-21-37(22-41)24-47-25-37)33-13-10-30(33)19-42-16-5-4-8-28-17-32(39)12-9-31(28)20-48-35-14-11-29(18-34(35)42)36(43)40-49(44,45)27(26)2/h6,9,11-12,14-15,17-18,26-27,30,33H,4-5,7-8,10,13,16,19-25H2,1-3H3,(H,40,43)/b15-6-/t26-,27+,30-,33+,38+/m0/s1
• InChIKey: GTMYLRIUSHCTRF-IXHKHLNUSA-N
• XLogP: 5.85
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.35
LogP ≤ 5	5.85
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-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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 142443749) is (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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(CN2CC3(COC3)C2)/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-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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 GTMYLRIUSHCTRF-IXHKHLNUSA-N. The full InChI is InChI=1S/C38H50ClN3O6S/c1-26-7-6-15-38(46-3,23-41-21-37(22-41)24-47-25-37)33-13-10-30(33)19-42-16-5-4-8-28-17-32(39)12-9-31(28)20-48-35-14-11-29(18-34(35)42)36(43)40-49(44,45)27(26)2/h6,9,11-12,14-15,17-18,26-27,30,33H,4-5,7-8,10,13,16,19-25H2,1-3H3,(H,40,43)/b15-6-/t26-,27+,30-,33+,38+/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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 712.35 g/mol, XLogP of 5.85, 3 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-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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 142443749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).