[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate

C36H50BrClN2O6 — CID 59810443

IUPAC[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=Cc5c(cnn5CC5CCC(CBr)C5)C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C36H50BrClN2O6/c1-6-31(43)45-20-30(42)36(46-32(44)7-2)21(3)12-27-26-11-10-25-14-28-24(18-39-40(28)19-23-9-8-22(13-23)17-37)15-33(25,4)35(26,38)29(41)16-34(27,36)5/h14,18,21-23,26-27,29,41H,6-13,15-17,19-20H2,1-5H3/t21-,22?,23?,26-,27-,29-,33-,34-,35-,36-/m0/s1
InChIKeyZPYQANCLLDJTCG-RGRICMIBSA-N
MW722.16 g/mol
LogP6.67
Rot. Bonds9

About [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate

[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate (PubChem CID 59810443) has the molecular formula C36H50BrClN2O6 and a molecular weight of 722.16 g/mol. Its IUPAC name is [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate
PubChem CID59810443
Molecular FormulaC36H50BrClN2O6
Molecular Weight722.16 g/mol
Exact Mass720.25
IUPAC Name[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=Cc5c(cnn5CC5CCC(CBr)C5)C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C36H50BrClN2O6/c1-6-31(43)45-20-30(42)36(46-32(44)7-2)21(3)12-27-26-11-10-25-14-28-24(18-39-40(28)19-23-9-8-22(13-23)17-37)15-33(25,4)35(26,38)29(41)16-34(27,36)5/h14,18,21-23,26-27,29,41H,6-13,15-17,19-20H2,1-5H3/t21-,22?,23?,26-,27-,29-,33-,34-,35-,36-/m0/s1
InChIKeyZPYQANCLLDJTCG-RGRICMIBSA-N
XLogP6.67
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.16
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate (CID 59810443) is [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=Cc5c(cnn5CC5CCC(CBr)C5)C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate?
The InChIKey is ZPYQANCLLDJTCG-RGRICMIBSA-N. The full InChI is InChI=1S/C36H50BrClN2O6/c1-6-31(43)45-20-30(42)36(46-32(44)7-2)21(3)12-27-26-11-10-25-14-28-24(18-39-40(28)19-23-9-8-22(13-23)17-37)15-33(25,4)35(26,38)29(41)16-34(27,36)5/h14,18,21-23,26-27,29,41H,6-13,15-17,19-20H2,1-5H3/t21-,22?,23?,26-,27-,29-,33-,34-,35-,36-/m0/s1.
What are the key properties of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate?
[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate has a molecular weight of 722.16 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 59810443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).