(19R,22R,23S,24E,28R)-10-chloro-28-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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

C35H43ClN2O7S — CID 166674135

About (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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 166674135) has the molecular formula C35H43ClN2O7S and a molecular weight of 671.26 g/mol. Its IUPAC name is (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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: 166674135
• Molecular Formula: C35H43ClN2O7S
• Molecular Weight: 671.26 g/mol
• Exact Mass: 670.25
• IUPAC Name: (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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@@H]1CC/C=C\[C@H](O[C@H]2CCOC2=O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H43ClN2O7S/c1-2-28-8-3-4-9-31(45-33-16-18-43-35(33)40)29-14-11-25(29)21-38-17-6-5-7-23-19-27(36)13-10-26(23)22-44-32-15-12-24(20-30(32)38)34(39)37-46(28,41)42/h4,9-10,12-13,15,19-20,25,28-29,31,33H,2-3,5-8,11,14,16-18,21-22H2,1H3,(H,37,39)/b9-4-/t25-,28+,29+,31-,33-/m0/s1
• InChIKey: OIARCYKNDAUHFQ-CGMVBAHKSA-N
• XLogP: 5.98
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.26
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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 166674135) is (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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@@H]1CC/C=C\[C@H](O[C@H]2CCOC2=O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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 OIARCYKNDAUHFQ-CGMVBAHKSA-N. The full InChI is InChI=1S/C35H43ClN2O7S/c1-2-28-8-3-4-9-31(45-33-16-18-43-35(33)40)29-14-11-25(29)21-38-17-6-5-7-23-19-27(36)13-10-26(23)22-44-32-15-12-24(20-30(32)38)34(39)37-46(28,41)42/h4,9-10,12-13,15,19-20,25,28-29,31,33H,2-3,5-8,11,14,16-18,21-22H2,1H3,(H,37,39)/b9-4-/t25-,28+,29+,31-,33-/m0/s1.

What are the key properties of (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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 671.26 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-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 166674135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).