(19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one

C32H41ClN2O6S — CID 166675162

About (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one

(19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one (PubChem CID 166675162) has the molecular formula C32H41ClN2O6S and a molecular weight of 617.21 g/mol. Its IUPAC name is (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one
• PubChem CID: 166675162
• Molecular Formula: C32H41ClN2O6S
• Molecular Weight: 617.21 g/mol
• Exact Mass: 616.24
• IUPAC Name: (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one
• SMILES: COC[C@@H]1C[C@@H](C)/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C32H41ClN2O6S/c1-21-6-12-30(36)28-11-8-24(28)18-35-14-4-3-5-22-16-26(33)10-7-25(22)19-41-31-13-9-23(17-29(31)35)32(37)34-42(38,39)27(15-21)20-40-2/h6-7,9-10,12-13,16-17,21,24,27-28,30,36H,3-5,8,11,14-15,18-20H2,1-2H3,(H,34,37)/b12-6-/t21-,24-,27-,28+,30-/m0/s1
• InChIKey: KGNPBTDBNWYTHZ-AVQGYMQESA-N
• XLogP: 5.12
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.21
LogP ≤ 5	5.12
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,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one?

The IUPAC name of (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one (CID 166675162) is (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one.

What is the SMILES notation for (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one?

The canonical SMILES for (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one is COC[C@@H]1C[C@@H](C)/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one?

The InChIKey is KGNPBTDBNWYTHZ-AVQGYMQESA-N. The full InChI is InChI=1S/C32H41ClN2O6S/c1-21-6-12-30(36)28-11-8-24(28)18-35-14-4-3-5-22-16-26(33)10-7-25(22)19-41-31-13-9-23(17-29(31)35)32(37)34-42(38,39)27(15-21)20-40-2/h6-7,9-10,12-13,16-17,21,24,27-28,30,36H,3-5,8,11,14-15,18-20H2,1-2H3,(H,34,37)/b12-6-/t21-,24-,27-,28+,30-/m0/s1.

What are the key properties of (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one?

(19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one has a molecular weight of 617.21 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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),8,10,24-heptaen-31-one is sourced from PubChem (CID 166675162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).