(19R,22R,23S,24E,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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

C38H51ClN2O6S — CID 166674996

About (19R,22R,23S,24E,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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 166674996) has the molecular formula C38H51ClN2O6S and a molecular weight of 699.35 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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: 166674996
• Molecular Formula: C38H51ClN2O6S
• Molecular Weight: 699.35 g/mol
• Exact Mass: 698.32
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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: C[C@@H]1[C@@H](C)C/C=C\[C@H](OCCC2CCOCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C38H51ClN2O6S/c1-26-6-5-8-36(46-21-17-28-15-19-45-20-16-28)34-13-10-31(34)24-41-18-4-3-7-29-22-33(39)12-9-32(29)25-47-37-14-11-30(23-35(37)41)38(42)40-48(43,44)27(26)2/h5,8-9,11-12,14,22-23,26-28,31,34,36H,3-4,6-7,10,13,15-21,24-25H2,1-2H3,(H,40,42)/b8-5-/t26-,27+,31-,34+,36-/m0/s1
• InChIKey: UCUPXPNQCWHXIV-NCIUSJTBSA-N
• XLogP: 7.33
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.35
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
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,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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 166674996) is (19R,22R,23S,24E,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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 C[C@@H]1[C@@H](C)C/C=C\[C@H](OCCC2CCOCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,24E,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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 UCUPXPNQCWHXIV-NCIUSJTBSA-N. The full InChI is InChI=1S/C38H51ClN2O6S/c1-26-6-5-8-36(46-21-17-28-15-19-45-20-16-28)34-13-10-31(34)24-41-18-4-3-7-29-22-33(39)12-9-32(29)25-47-37-14-11-30(23-35(37)41)38(42)40-48(43,44)27(26)2/h5,8-9,11-12,14,22-23,26-28,31,34,36H,3-4,6-7,10,13,15-21,24-25H2,1-2H3,(H,40,42)/b8-5-/t26-,27+,31-,34+,36-/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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 699.35 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27S,28R)-10-chloro-27,28-dimethyl-23-[2-(oxan-4-yl)ethoxy]-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 166674996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).