(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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

C35H47ClN2O5S — CID 146528868

About (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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 146528868) has the molecular formula C35H47ClN2O5S and a molecular weight of 643.29 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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: 146528868
• Molecular Formula: C35H47ClN2O5S
• Molecular Weight: 643.29 g/mol
• Exact Mass: 642.29
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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: CC(C)C[C@@]1(O)/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/C35H47ClN2O5S/c1-23(2)20-35(40)16-7-8-24(3)25(4)44(41,42)37-34(39)27-12-15-33-32(19-27)38(21-28-11-14-31(28)35)17-6-5-9-26-18-30(36)13-10-29(26)22-43-33/h7,10,12-13,15-16,18-19,23-25,28,31,40H,5-6,8-9,11,14,17,20-22H2,1-4H3,(H,37,39)/b16-7-/t24-,25+,28-,31+,35-/m0/s1
• InChIKey: VSXQOECGINJYRU-CXYYMCCWSA-N
• XLogP: 6.91
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.29
LogP ≤ 5	6.91
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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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 146528868) is (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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 CC(C)C[C@@]1(O)/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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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 VSXQOECGINJYRU-CXYYMCCWSA-N. The full InChI is InChI=1S/C35H47ClN2O5S/c1-23(2)20-35(40)16-7-8-24(3)25(4)44(41,42)37-34(39)27-12-15-33-32(19-27)38(21-28-11-14-31(28)35)17-6-5-9-26-18-30(36)13-10-29(26)22-43-33/h7,10,12-13,15-16,18-19,23-25,28,31,40H,5-6,8-9,11,14,17,20-22H2,1-4H3,(H,37,39)/b16-7-/t24-,25+,28-,31+,35-/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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 643.29 g/mol, XLogP of 6.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(2-methylpropyl)-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 146528868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).