(19R,22R,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one

C34H44ClN3O6S — CID 166674600

About (19R,22R,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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 166674600) has the molecular formula C34H44ClN3O6S and a molecular weight of 658.26 g/mol. Its IUPAC name is (19R,22R,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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: 166674600
• Molecular Formula: C34H44ClN3O6S
• Molecular Weight: 658.26 g/mol
• Exact Mass: 657.26
• IUPAC Name: (19R,22R,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
• SMILES: COC1CC(N2[C@@H](C)C/C=C\C(O)[C@@H]3CC[C@H]3CN3CCCCc4cc(Cl)ccc4COc4ccc(cc43)C(=O)NS2(=O)=O)C1
• InChI: InChI=1S/C34H44ClN3O6S/c1-22-6-5-8-32(39)30-13-10-25(30)20-37-15-4-3-7-23-16-27(35)12-9-26(23)21-44-33-14-11-24(17-31(33)37)34(40)36-45(41,42)38(22)28-18-29(19-28)43-2/h5,8-9,11-12,14,16-17,22,25,28-30,32,39H,3-4,6-7,10,13,15,18-21H2,1-2H3,(H,36,40)/b8-5-/t22-,25-,28?,29?,30+,32?/m0/s1
• InChIKey: USGSVVBVTAHAHP-FRPGMTQJSA-N
• XLogP: 5.25
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.26
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one (CID 166674600) is (19R,22R,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one is COC1CC(N2[C@@H](C)C/C=C\C(O)[C@@H]3CC[C@H]3CN3CCCCc4cc(Cl)ccc4COc4ccc(cc43)C(=O)NS2(=O)=O)C1.

What is the InChIKey of (19R,22R,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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 USGSVVBVTAHAHP-FRPGMTQJSA-N. The full InChI is InChI=1S/C34H44ClN3O6S/c1-22-6-5-8-32(39)30-13-10-25(30)20-37-15-4-3-7-23-16-27(35)12-9-26(23)21-44-33-14-11-24(17-31(33)37)34(40)36-45(41,42)38(22)28-18-29(19-28)43-2/h5,8-9,11-12,14,16-17,22,25,28-30,32,39H,3-4,6-7,10,13,15,18-21H2,1-2H3,(H,36,40)/b8-5-/t22-,25-,28?,29?,30+,32?/m0/s1.

What are the key properties of (19R,22R,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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 658.26 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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 166674600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).