1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone

C36H38N4O4 — CID 70691919

IUPAC1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone
SMILESC[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1cnc2ccccc2n1
InChIInChI=1S/C36H38N4O4/c1-34-17-22-19-38-40(24-8-4-3-5-9-24)29(22)16-23(34)12-13-25-26-14-15-36(43,35(26,2)18-30(41)33(25)34)31(42)21-44-32-20-37-27-10-6-7-11-28(27)39-32/h3-11,16,19-20,25-26,30,33,41,43H,12-15,17-18,21H2,1-2H3/t25-,26-,30-,33+,34-,35-,36-/m0/s1
InChIKeyZWEGMHMBDONGHD-ZSXXSPPVSA-N
MW590.72 g/mol
LogP5.35
Rot. Bonds5

About 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone

1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone (PubChem CID 70691919) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone.

Molecular Properties

Compound Name1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone
PubChem CID70691919
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC Name1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone
SMILESC[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1cnc2ccccc2n1
InChIInChI=1S/C36H38N4O4/c1-34-17-22-19-38-40(24-8-4-3-5-9-24)29(22)16-23(34)12-13-25-26-14-15-36(43,35(26,2)18-30(41)33(25)34)31(42)21-44-32-20-37-27-10-6-7-11-28(27)39-32/h3-11,16,19-20,25-26,30,33,41,43H,12-15,17-18,21H2,1-2H3/t25-,26-,30-,33+,34-,35-,36-/m0/s1
InChIKeyZWEGMHMBDONGHD-ZSXXSPPVSA-N
XLogP5.35
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone?
The IUPAC name of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone (CID 70691919) is 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone.
What is the SMILES notation for 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone?
The canonical SMILES for 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone is C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1cnc2ccccc2n1.
What is the InChIKey of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone?
The InChIKey is ZWEGMHMBDONGHD-ZSXXSPPVSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-34-17-22-19-38-40(24-8-4-3-5-9-24)29(22)16-23(34)12-13-25-26-14-15-36(43,35(26,2)18-30(41)33(25)34)31(42)21-44-32-20-37-27-10-6-7-11-28(27)39-32/h3-11,16,19-20,25-26,30,33,41,43H,12-15,17-18,21H2,1-2H3/t25-,26-,30-,33+,34-,35-,36-/m0/s1.
What are the key properties of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone?
1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone has a molecular weight of 590.72 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone is sourced from PubChem (CID 70691919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).