[2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate

C32H39ClN2O4 — CID 89089374

About [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate

[2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate (PubChem CID 89089374) has the molecular formula C32H39ClN2O4 and a molecular weight of 551.13 g/mol. Its IUPAC name is [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate
• PubChem CID: 89089374
• Molecular Formula: C32H39ClN2O4
• Molecular Weight: 551.13 g/mol
• Exact Mass: 550.26
• IUPAC Name: [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](Cl)C[C@@]21C
• InChI: InChI=1S/C32H39ClN2O4/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)36)31(25,5)15-26(33)29(23)30(4)14-21-16-34-35(27(21)13-24(18)30)22-9-7-6-8-10-22/h6-10,13,16,18-19,23,25-26,29,38H,11-12,14-15,17H2,1-5H3/t18?,19-,23+,25+,26+,29-,30+,31+,32+/m1/s1
• InChIKey: AFNBWAOVQJIIJU-PTWCQNBYSA-N
• XLogP: 5.63
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.13
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate (CID 89089374) is [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](Cl)C[C@@]21C.

What is the InChIKey of [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate?

The InChIKey is AFNBWAOVQJIIJU-PTWCQNBYSA-N. The full InChI is InChI=1S/C32H39ClN2O4/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)36)31(25,5)15-26(33)29(23)30(4)14-21-16-34-35(27(21)13-24(18)30)22-9-7-6-8-10-22/h6-10,13,16,18-19,23,25-26,29,38H,11-12,14-15,17H2,1-5H3/t18?,19-,23+,25+,26+,29-,30+,31+,32+/m1/s1.

What are the key properties of [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate?

[2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate has a molecular weight of 551.13 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-20-chloro-17-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 89089374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).