(19R,22R,23S,24E,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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 166674809

About (19R,22R,23S,24E,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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 166674809) has the molecular formula C32H41ClN2O6S and a molecular weight of 617.21 g/mol. Its IUPAC name is (19R,22R,23S,24E,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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: 166674809
• Molecular Formula: C32H41ClN2O6S
• Molecular Weight: 617.21 g/mol
• Exact Mass: 616.24
• IUPAC Name: (19R,22R,23S,24E,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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@H]1/C=C\CC[C@H](CCO)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C32H41ClN2O6S/c1-40-30-8-3-2-7-27(15-17-36)42(38,39)34-32(37)23-11-14-31-29(19-23)35(20-24-10-13-28(24)30)16-5-4-6-22-18-26(33)12-9-25(22)21-41-31/h3,8-9,11-12,14,18-19,24,27-28,30,36H,2,4-7,10,13,15-17,20-21H2,1H3,(H,34,37)/b8-3-/t24-,27+,28+,30-/m0/s1
• InChIKey: SEMDSNMSKMCBAD-ZYNREBQSSA-N
• XLogP: 5.26
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.21
LogP ≤ 5	5.26
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,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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 166674809) is (19R,22R,23S,24E,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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@H]1/C=C\CC[C@H](CCO)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,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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 SEMDSNMSKMCBAD-ZYNREBQSSA-N. The full InChI is InChI=1S/C32H41ClN2O6S/c1-40-30-8-3-2-7-27(15-17-36)42(38,39)34-32(37)23-11-14-31-29(19-23)35(20-24-10-13-28(24)30)16-5-4-6-22-18-26(33)12-9-25(22)21-41-31/h3,8-9,11-12,14,18-19,24,27-28,30,36H,2,4-7,10,13,15-17,20-21H2,1H3,(H,34,37)/b8-3-/t24-,27+,28+,30-/m0/s1.

What are the key properties of (19R,22R,23S,24E,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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 166674809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).