[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate

C38H49ClN2O6 — CID 89220051

IUPAC[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)C1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)Cc2cn(Cc4ccc(CC)cc4)nc2C=C1C[C@H]3Cl
InChIInChI=1S/C38H49ClN2O6/c1-7-23-10-12-24(13-11-23)19-41-20-25-17-36(5)26(16-29(25)40-41)15-28(39)34-27-14-22(4)38(47-33(45)9-3,31(43)21-46-32(44)8-2)37(27,6)18-30(42)35(34)36/h10-13,16,20,22,27-28,30,34-35,42H,7-9,14-15,17-19,21H2,1-6H3/t22-,27+,28-,30+,34-,35+,36+,37+,38?/m1/s1
InChIKeyWIMCNLVFMTYZNG-UBBUVOLNSA-N
MW665.27 g/mol
LogP6.32
Rot. Bonds9

About [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate

[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate (PubChem CID 89220051) has the molecular formula C38H49ClN2O6 and a molecular weight of 665.27 g/mol. Its IUPAC name is [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
PubChem CID89220051
Molecular FormulaC38H49ClN2O6
Molecular Weight665.27 g/mol
Exact Mass664.33
IUPAC Name[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)C1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)Cc2cn(Cc4ccc(CC)cc4)nc2C=C1C[C@H]3Cl
InChIInChI=1S/C38H49ClN2O6/c1-7-23-10-12-24(13-11-23)19-41-20-25-17-36(5)26(16-29(25)40-41)15-28(39)34-27-14-22(4)38(47-33(45)9-3,31(43)21-46-32(44)8-2)37(27,6)18-30(42)35(34)36/h10-13,16,20,22,27-28,30,34-35,42H,7-9,14-15,17-19,21H2,1-6H3/t22-,27+,28-,30+,34-,35+,36+,37+,38?/m1/s1
InChIKeyWIMCNLVFMTYZNG-UBBUVOLNSA-N
XLogP6.32
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.27
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate (CID 89220051) is [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)C1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)Cc2cn(Cc4ccc(CC)cc4)nc2C=C1C[C@H]3Cl.
What is the InChIKey of [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
The InChIKey is WIMCNLVFMTYZNG-UBBUVOLNSA-N. The full InChI is InChI=1S/C38H49ClN2O6/c1-7-23-10-12-24(13-11-23)19-41-20-25-17-36(5)26(16-29(25)40-41)15-28(39)34-27-14-22(4)38(47-33(45)9-3,31(43)21-46-32(44)8-2)37(27,6)18-30(42)35(34)36/h10-13,16,20,22,27-28,30,34-35,42H,7-9,14-15,17-19,21H2,1-6H3/t22-,27+,28-,30+,34-,35+,36+,37+,38?/m1/s1.
What are the key properties of [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate has a molecular weight of 665.27 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 89220051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).