3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid

C32H39ClN2O7S — CID 166673957

About 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid

3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid (PubChem CID 166673957) has the molecular formula C32H39ClN2O7S and a molecular weight of 631.19 g/mol. Its IUPAC name is 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid
• PubChem CID: 166673957
• Molecular Formula: C32H39ClN2O7S
• Molecular Weight: 631.19 g/mol
• Exact Mass: 630.22
• IUPAC Name: 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid
• SMILES: O=C(O)CCO[C@@H]1/C=C\CCCS(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)CC2CCC21
• InChI: InChI=1S/C32H39ClN2O7S/c33-26-11-8-25-21-42-30-13-10-23-19-28(30)35(15-4-3-6-22(25)18-26)20-24-9-12-27(24)29(41-16-14-31(36)37)7-2-1-5-17-43(39,40)34-32(23)38/h2,7-8,10-11,13,18-19,24,27,29H,1,3-6,9,12,14-17,20-21H2,(H,34,38)(H,36,37)/b7-2-/t24?,27?,29-/m1/s1
• InChIKey: ZCBCYUSXWAQWEW-NQHAALJSSA-N
• XLogP: 5.36
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.19
LogP ≤ 5	5.36
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 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid?

The IUPAC name of 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid (CID 166673957) is 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid.

What is the SMILES notation for 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid?

The canonical SMILES for 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid is O=C(O)CCO[C@@H]1/C=C\CCCS(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)CC2CCC21.

What is the InChIKey of 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid?

The InChIKey is ZCBCYUSXWAQWEW-NQHAALJSSA-N. The full InChI is InChI=1S/C32H39ClN2O7S/c33-26-11-8-25-21-42-30-13-10-23-19-28(30)35(15-4-3-6-22(25)18-26)20-24-9-12-27(24)29(41-16-14-31(36)37)7-2-1-5-17-43(39,40)34-32(23)38/h2,7-8,10-11,13,18-19,24,27,29H,1,3-6,9,12,14-17,20-21H2,(H,34,38)(H,36,37)/b7-2-/t24?,27?,29-/m1/s1.

What are the key properties of 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid?

3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid has a molecular weight of 631.19 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(23R,24E)-10-chloro-29,29,31-trioxo-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-23-yl]oxy]propanoic acid is sourced from PubChem (CID 166673957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).