(19R,22R,23S,24E,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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

C33H43ClN2O5S — CID 126548587

About (19R,22R,23S,24E,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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 126548587) has the molecular formula C33H43ClN2O5S and a molecular weight of 615.24 g/mol. Its IUPAC name is (19R,22R,23S,24E,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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: 126548587
• Molecular Formula: C33H43ClN2O5S
• Molecular Weight: 615.24 g/mol
• Exact Mass: 614.26
• IUPAC Name: (19R,22R,23S,24E,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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: CC(C)[C@@H]1[C@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C33H43ClN2O5S/c1-21(2)32-22(3)7-6-9-30(37)28-14-11-25(28)19-36-16-5-4-8-23-17-27(34)13-10-26(23)20-41-31-15-12-24(18-29(31)36)33(38)35-42(32,39)40/h6,9-10,12-13,15,17-18,21-22,25,28,30,32,37H,4-5,7-8,11,14,16,19-20H2,1-3H3,(H,35,38)/b9-6-/t22-,25+,28-,30+,32-/m1/s1
• InChIKey: QAVBOZQXNPZZAO-PHOFSXJWSA-N
• XLogP: 6.13
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.24
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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 126548587) is (19R,22R,23S,24E,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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 CC(C)[C@@H]1[C@H](C)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,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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 QAVBOZQXNPZZAO-PHOFSXJWSA-N. The full InChI is InChI=1S/C33H43ClN2O5S/c1-21(2)32-22(3)7-6-9-30(37)28-14-11-25(28)19-36-16-5-4-8-23-17-27(34)13-10-26(23)20-41-31-15-12-24(18-29(31)36)33(38)35-42(32,39)40/h6,9-10,12-13,15,17-18,21-22,25,28,30,32,37H,4-5,7-8,11,14,16,19-20H2,1-3H3,(H,35,38)/b9-6-/t22-,25+,28-,30+,32-/m1/s1.

What are the key properties of (19R,22R,23S,24E,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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 615.24 g/mol, XLogP of 6.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-2-yl-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 126548587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).